CID 53481228

Ganglioside gq1c (d18:1/18:1(9z))

Structural Information

Molecular Formula
C107H181N5O55
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H](C(O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H](C(O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C107H181N5O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-72(133)112-58(59(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)51-152-97-84(141)83(140)88(70(49-119)155-97)158-99-86(143)95(89(71(50-120)156-99)159-96-57(38-52(3)121)87(79(136)66(45-115)153-96)157-98-85(142)94(80(137)67(46-116)154-98)166-106(102(148)149)41-62(129)74(109-54(5)123)91(163-106)78(135)65(132)44-114)167-107(103(150)151)42-63(130)76(111-56(7)125)93(165-107)82(139)69(48-118)161-105(101(146)147)40-61(128)75(110-55(6)124)92(164-105)81(138)68(47-117)160-104(100(144)145)39-60(127)73(108-53(4)122)90(162-104)77(134)64(131)43-113/h22-23,34,36,57-71,73-99,113-120,126-132,134-143H,8-21,24-33,35,37-51H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/b23-22-,36-34+/t57-,58+,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78-,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93?,94+,95-,96+,97-,98+,99+,104-,105-,106+,107+/m1/s1
InChIKey
GEPUWRLCEOWUON-ZVNODXKXSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2416.152 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2417.1593 451.6
[M+Na]+ 2439.1412 446.3
[M-H]- 2415.1447 468.2
[M+NH4]+ 2434.1858 449.9
[M+K]+ 2455.1152 440.0
[M+H-H2O]+ 2399.1493 436.7
[M+HCOO]- 2461.1502 445.9
[M+CH3COO]- 2475.1659 443.3
[M+Na-2H]- 2437.1267 481.5
[M]+ 2416.1515 413.2
[M]- 2416.1525 413.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.