CID 53481189

Ganglioside gm3 (d18:0/12:0)

Structural Information

Molecular Formula
C53H98N2O21
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)CCCCCCCCCCC)O
InChI
InChI=1S/C53H98N2O21/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(60)34(55-40(63)27-25-23-21-18-13-11-9-7-5-2)32-71-50-45(67)44(66)47(39(31-58)73-50)74-51-46(68)49(43(65)38(30-57)72-51)76-53(52(69)70)28-36(61)41(54-33(3)59)48(75-53)42(64)37(62)29-56/h34-39,41-51,56-58,60-62,64-68H,4-32H2,1-3H3,(H,54,59)(H,55,63)(H,69,70)/t34-,35+,36-,37+,38+,39+,41+,42+,43-,44+,45+,46+,47+,48?,49-,50+,51-,53-/m0/s1
InChIKey
BRONPUKEHHXJAI-WBICLXEUSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)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

1098.6663 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.6736 321.6
[M+Na]+ 1121.6555 317.2
[M-H]- 1097.6590 320.6
[M+NH4]+ 1116.7001 320.6
[M+K]+ 1137.6295 314.3
[M+H-H2O]+ 1081.6636 310.3
[M+HCOO]- 1143.6645 320.5
[M+CH3COO]- 1157.6802 322.5
[M+Na-2H]- 1119.6410 355.3
[M]+ 1098.6658 325.9
[M]- 1098.6668 325.9
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.