CID 53481184

Ganglioside gm2 (d18:0/26:1(17z))

Structural Information

Molecular Formula
C76H138N2O26
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)CC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C76H138N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(88)78-53(54(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-97-73-66(93)65(92)68(58(47-81)99-73)101-74-67(94)71(69(59(48-82)100-74)102-72-52(43-50(3)83)62(89)64(91)57(46-80)98-72)104-76(75(95)96)44-55(86)61(77-51(4)84)70(103-76)63(90)56(87)45-79/h19-20,52-59,61-74,79-82,85-87,89-94H,5-18,21-49H2,1-4H3,(H,77,84)(H,78,88)(H,95,96)/b20-19-/t52-,53+,54-,55+,56-,57-,58-,59-,61-,62-,63-,64+,65-,66-,67-,68-,69+,70?,71-,72+,73-,74+,76+/m1/s1
InChIKey
VEBHQGGEXGFBMT-PEGUDDRNSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-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

1494.9537 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1495.9610 384.0
[M+Na]+ 1517.9429 378.6
[M-H]- 1493.9464 386.0
[M+NH4]+ 1512.9875 382.8
[M+K]+ 1533.9169 374.4
[M+H-H2O]+ 1477.9510 374.1
[M+HCOO]- 1539.9519 381.3
[M+CH3COO]- 1553.9676 381.6
[M+Na-2H]- 1515.9284 421.1
[M]+ 1494.9532 384.1
[M]- 1494.9542 384.1
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.