CID 53481172

Ganglioside gm2 (d18:0/16:0)

Structural Information

Molecular Formula
C66H120N2O26
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)O
InChI
InChI=1S/C66H120N2O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(75)43(68-50(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-87-63-56(83)55(82)58(48(37-71)89-63)91-64-57(84)61(59(49(38-72)90-64)92-62-42(33-40(3)73)52(79)54(81)47(36-70)88-62)94-66(65(85)86)34-45(76)51(67-41(4)74)60(93-66)53(80)46(77)35-69/h42-49,51-64,69-72,75-77,79-84H,5-39H2,1-4H3,(H,67,74)(H,68,78)(H,85,86)/t42-,43+,44-,45+,46-,47-,48-,49-,51-,52-,53-,54+,55-,56-,57-,58-,59+,60?,61-,62+,63-,64+,66+/m1/s1
InChIKey
DHKHQJJJGFMATL-NIFOSJJTSA-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-(hexadecanoylamino)-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

1356.813 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1357.8203 369.4
[M+Na]+ 1379.8022 370.6
[M+NH4]+ 1374.8468 372.0
[M+K]+ 1395.7762 369.2
[M-H]- 1355.8057 367.1
[M+Na-2H]- 1377.7877 394.2
[M]+ 1356.8125 371.7
[M]- 1356.8135 371.7
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.