CID 53481200

Ganglioside gm3 (d18:0/24:1(15z))

Structural Information

Molecular Formula
C65H120N2O21
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)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,46-51,53-63,68-70,72-74,76-80H,4-17,20-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b19-18-/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60?,61-,62+,63-,65-/m0/s1
InChIKey
YMCDOXNQLVDSQL-NEEOLJHUSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadecoxy]oxan-3-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

1264.8384 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1265.8457 349.8
[M+Na]+ 1287.8276 345.5
[M-H]- 1263.8311 349.2
[M+NH4]+ 1282.8722 348.6
[M+K]+ 1303.8016 340.9
[M+H-H2O]+ 1247.8357 337.6
[M+HCOO]- 1309.8366 347.9
[M+CH3COO]- 1323.8523 349.1
[M+Na-2H]- 1285.8131 384.3
[M]+ 1264.8379 353.6
[M]- 1264.8389 353.6
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.