CID 22833623

Ganglioside ga2 (d18:1/25:0)

Structural Information

Molecular Formula
C63H118N2O18
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([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)NC(=O)C)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C63H118N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-51(71)65-46(47(70)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)44-78-62-57(76)55(74)60(49(42-67)80-62)83-63-58(77)56(75)59(50(43-68)81-63)82-61-52(64-45(3)69)54(73)53(72)48(41-66)79-61/h37,39,46-50,52-63,66-68,70,72-77H,4-36,38,40-44H2,1-3H3,(H,64,69)(H,65,71)/b39-37+/t46-,47+,48+,49+,50+,52+,53-,54+,55+,56+,57?,58+,59-,60+,61-,62+,63-/m0/s1
InChIKey
KQEYYQSVAUWHOM-AEBCTMJPSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1190.838 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.8453 346.2
[M+Na]+ 1213.8272 343.6
[M-H]- 1189.8307 342.6
[M+NH4]+ 1208.8718 345.0
[M+K]+ 1229.8012 339.5
[M+H-H2O]+ 1173.8353 335.3
[M+HCOO]- 1235.8362 344.4
[M+CH3COO]- 1249.8519 345.9
[M+Na-2H]- 1211.8127 378.8
[M]+ 1190.8375 350.1
[M]- 1190.8385 350.1
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.