CID 53481289

Ganglioside gt1c (d18:1/20:0)

Structural Information

Molecular Formula
C98H170N4O47
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[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)O)CC(=O)C)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)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)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)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C98H170N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(119)102-56(57(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)50-136-90-80(128)78(126)83(66(48-108)139-90)142-92-81(129)88(84(67(49-109)140-92)143-89-55(39-51(3)110)82(74(122)63(45-105)137-89)141-91-79(127)77(125)73(121)62(44-104)138-91)149-98(95(134)135)42-60(117)71(101-54(6)113)87(148-98)76(124)65(47-107)145-97(94(132)133)41-59(116)70(100-53(5)112)86(147-97)75(123)64(46-106)144-96(93(130)131)40-58(115)69(99-52(4)111)85(146-96)72(120)61(118)43-103/h35,37,55-67,69-92,103-109,114-118,120-129H,7-34,36,38-50H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,119)(H,130,131)(H,132,133)(H,134,135)/b37-35+/t55-,56+,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73+,74+,75-,76-,77+,78-,79-,80-,81-,82-,83-,84+,85?,86?,87?,88-,89+,90-,91+,92+,96-,97-,98+/m1/s1
InChIKey
PRZJLXKQFIDOEE-BCBCNLEUSA-N
Compound name
(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-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2155.1035 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2156.1108 440.9
[M+Na]+ 2178.0927 434.7
[M-H]- 2154.0962 455.2
[M+NH4]+ 2173.1373 439.6
[M+K]+ 2194.0667 430.1
[M+H-H2O]+ 2138.1008 429.8
[M+HCOO]- 2200.1017 436.2
[M+CH3COO]- 2214.1174 434.1
[M+Na-2H]- 2176.0782 477.2
[M]+ 2155.1030 413.2
[M]- 2155.1040 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.