CID 53481194

Ganglioside gm3 (d18:0/18:1(9z))

Structural Information

Molecular Formula
C59H108N2O21
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)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h18-19,40-45,47-57,62-64,66-68,70-74H,4-17,20-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b19-18-/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54?,55-,56+,57-,59-/m0/s1
InChIKey
YFBRDNHJGLKDRI-QCFZJGSMSA-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)-octadec-9-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

1180.7445 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1181.7518 335.1
[M+Na]+ 1203.7337 330.7
[M-H]- 1179.7372 334.4
[M+NH4]+ 1198.7783 334.0
[M+K]+ 1219.7077 327.0
[M+H-H2O]+ 1163.7418 323.3
[M+HCOO]- 1225.7427 333.6
[M+CH3COO]- 1239.7584 335.2
[M+Na-2H]- 1201.7192 369.2
[M]+ 1180.7440 339.2
[M]- 1180.7450 339.2
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.