CID 22833618

Ganglioside ga2 (d18:1/22:0)

Structural Information

Molecular Formula
C60H112N2O18
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C60H112N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)52(71)57(46(39-64)77-59)80-60-55(74)53(72)56(47(40-65)78-60)79-58-49(61-42(3)66)51(70)50(69)45(38-63)76-58/h34,36,43-47,49-60,63-65,67,69-74H,4-33,35,37-41H2,1-3H3,(H,61,66)(H,62,68)/b36-34+/t43-,44+,45+,46+,47+,49+,50-,51+,52+,53+,54?,55+,56-,57+,58-,59+,60-/m0/s1
InChIKey
WEORQUFMQXRODD-AEFFCRFVSA-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]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1148.791 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1149.798276 338.7
[M+Na]+ 1171.780218 336.0
[M-H]- 1147.783724 335.0
[M+NH4]+ 1166.824823 337.5
[M+K]+ 1187.754158 332.3
[M+H-H2O]+ 1131.788260 327.9
[M+HCOO]- 1193.789201 337.1
[M+CH3COO]- 1207.804851 338.7
[M+Na-2H]- 1169.765666 371.0
[M]+ 1148.79045142 342.5
[M]- 1148.79154858 342.5
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.