CID 53481185

Ganglioside gm2 (d18:1/14:0)

Structural Information

Molecular Formula
C64H114N2O26
SMILES
CCCCCCCCCCCCC/C=C/[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)CCCCCCCCCCCCC)O
InChI
InChI=1S/C64H114N2O26/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-42(73)41(66-48(76)30-28-26-24-22-19-16-14-12-10-8-6-2)37-85-61-54(81)53(80)56(46(35-69)87-61)89-62-55(82)59(57(47(36-70)88-62)90-60-40(31-38(3)71)50(77)52(79)45(34-68)86-60)92-64(63(83)84)32-43(74)49(65-39(4)72)58(91-64)51(78)44(75)33-67/h27,29,40-47,49-62,67-70,73-75,77-82H,5-26,28,30-37H2,1-4H3,(H,65,72)(H,66,76)(H,83,84)/b29-27+/t40-,41+,42-,43+,44-,45-,46-,47-,49-,50-,51-,52+,53-,54-,55-,56-,57+,58?,59-,60+,61-,62+,64+/m1/s1
InChIKey
NMOXQSUGENJZRE-IFKIYHPZSA-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-(tetradecanoylamino)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

1326.766 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1327.7733 362.1
[M+Na]+ 1349.7552 363.4
[M+NH4]+ 1344.7998 364.8
[M+K]+ 1365.7292 362.3
[M-H]- 1325.7587 359.7
[M+Na-2H]- 1347.7407 387.4
[M]+ 1326.7655 364.4
[M]- 1326.7665 364.4
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.