CID 53481256

Ganglioside gt1b (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[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)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(118)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-76(125)75(124)80(64(46-106)137-88)140-90-78(127)86(147-96(93(132)133)40-58(115)69(99-52(6)111)84(145-96)74(123)63(45-105)142-94(91(128)129)38-56(113)67(97-50(4)109)82(143-94)70(119)59(116)41-101)81(65(47-107)138-90)141-87-53(37-49(3)108)79(72(121)61(43-103)135-87)139-89-77(126)85(73(122)62(44-104)136-89)146-95(92(130)131)39-57(114)68(98-51(5)110)83(144-95)71(120)60(117)42-102/h33,35,53-65,67-90,101-107,112-117,119-127H,7-32,34,36-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,118)(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
PSTQKOVMQKXKHN-JONIMBKUSA-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-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-6-[(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-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

2127.0723 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2128.0796 447.7
[M+Na]+ 2150.0615 451.2
[M+NH4]+ 2145.1061 453.2
[M+K]+ 2166.0355 439.9
[M-H]- 2126.0650 451.2
[M+Na-2H]- 2148.0470 472.9
[M]+ 2127.0718 454.2
[M]- 2127.0728 454.2
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.