CID 53481210

Ganglioside gq1c (d18:0/16:0)

Structural Information

Molecular Formula
C105H181N5O55
SMILES
CCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C105H181N5O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-57(124)56(110-70(131)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-150-95-82(139)81(138)86(68(47-117)153-95)156-97-84(141)93(87(69(48-118)154-97)157-94-55(36-50(3)119)85(77(134)64(43-113)151-94)155-96-83(140)92(78(135)65(44-114)152-96)164-104(100(146)147)39-60(127)72(107-52(5)121)89(161-104)76(133)63(130)42-112)165-105(101(148)149)40-61(128)74(109-54(7)123)91(163-105)80(137)67(46-116)159-103(99(144)145)38-59(126)73(108-53(6)122)90(162-103)79(136)66(45-115)158-102(98(142)143)37-58(125)71(106-51(4)120)88(160-102)75(132)62(129)41-111/h55-69,71-97,111-118,124-130,132-141H,8-49H2,1-7H3,(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,131)(H,142,143)(H,144,145)(H,146,147)(H,148,149)/t55-,56+,57-,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-,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+,102-,103-,104+,105+/m1/s1
InChIKey
JGBVSNZOIAPDIV-IZZPKBJDSA-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)-6-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)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

2392.152 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2393.1593 452.0
[M+Na]+ 2415.1412 446.9
[M-H]- 2391.1447 468.7
[M+NH4]+ 2410.1858 450.4
[M+K]+ 2431.1152 440.7
[M+H-H2O]+ 2375.1493 437.3
[M+HCOO]- 2437.1502 446.5
[M+CH3COO]- 2451.1659 443.8
[M+Na-2H]- 2413.1267 482.1
[M]+ 2392.1515 414.2
[M]- 2392.1525 414.2
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.