CID 53481286

Ganglioside gt1c (d18:1/18:0)

Structural Information

Molecular Formula
C96H166N4O47
SMILES
CCCCCCCCCCCCCCCCCC(=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/C96H166N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(117)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-78(126)76(124)81(64(46-106)137-88)140-90-79(127)86(82(65(47-107)138-90)141-87-53(37-49(3)108)80(72(120)61(43-103)135-87)139-89-77(125)75(123)71(119)60(42-102)136-89)147-96(93(132)133)40-58(115)69(99-52(6)111)85(146-96)74(122)63(45-105)143-95(92(130)131)39-57(114)68(98-51(5)110)84(145-95)73(121)62(44-104)142-94(91(128)129)38-56(113)67(97-50(4)109)83(144-94)70(118)59(116)41-101/h33,35,53-65,67-90,101-107,112-116,118-127H,7-32,34,36-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/b35-33+/t53-,54+,55-,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85?,86-,87+,88-,89+,90+,94-,95-,96+/m1/s1
InChIKey
HHEYVXPFEXPQPC-KIERKVJJSA-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-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]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

2127.0723 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2128.0796 439.2
[M+Na]+ 2150.0615 433.0
[M-H]- 2126.0650 453.6
[M+NH4]+ 2145.1061 438.0
[M+K]+ 2166.0355 428.6
[M+H-H2O]+ 2110.0696 428.4
[M+HCOO]- 2172.0705 434.6
[M+CH3COO]- 2186.0862 432.6
[M+Na-2H]- 2148.0470 475.5
[M]+ 2127.0718 411.8
[M]- 2127.0728 411.8
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.