CID 53481188

Ganglioside gm2 (d18:1/23:0)

Structural Information

Molecular Formula
C73H132N2O26
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=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)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)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C73H132N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(85)75-50(51(82)38-36-34-32-30-28-26-18-16-14-12-10-8-6-2)46-94-70-63(90)62(89)65(55(44-78)96-70)98-71-64(91)68(66(56(45-79)97-71)99-69-49(40-47(3)80)59(86)61(88)54(43-77)95-69)101-73(72(92)93)41-52(83)58(74-48(4)81)67(100-73)60(87)53(84)42-76/h36,38,49-56,58-71,76-79,82-84,86-91H,5-35,37,39-46H2,1-4H3,(H,74,81)(H,75,85)(H,92,93)/b38-36+/t49-,50+,51-,52+,53-,54-,55-,56-,58-,59-,60-,61+,62-,63-,64-,65-,66+,67?,68-,69+,70-,71+,73+/m1/s1
InChIKey
WDEAITNWAKFRFR-DSDNQSAHSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-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

1452.9069 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1453.9142 377.7
[M+Na]+ 1475.8961 372.2
[M-H]- 1451.8996 379.6
[M+NH4]+ 1470.9407 376.6
[M+K]+ 1491.8701 368.4
[M+H-H2O]+ 1435.9042 368.0
[M+HCOO]- 1497.9051 375.1
[M+CH3COO]- 1511.9208 375.6
[M+Na-2H]- 1473.8816 414.6
[M]+ 1452.9064 377.9
[M]- 1452.9074 377.9
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.