CID 11829259

Ganglioside ga1 (d18:1/16:0)

Structural Information

Molecular Formula
C60H110N2O23
SMILES
CCCCCCCCCCCCCCCC(=O)N[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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-52(76)49(73)55(42(34-65)81-58)84-60-53(77)50(74)54(43(35-66)82-60)83-57-45(61-37(3)67)56(47(71)41(33-64)79-57)85-59-51(75)48(72)46(70)40(32-63)80-59/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40+,41+,42+,43+,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56+,57-,58+,59-,60-/m0/s1
InChIKey
OJVSVTBGNHQDJH-SEGAOOMDSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1226.7499 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1227.7572 346.0
[M+Na]+ 1249.7391 342.2
[M-H]- 1225.7426 343.4
[M+NH4]+ 1244.7837 344.8
[M+K]+ 1265.7131 341.0
[M+H-H2O]+ 1209.7472 339.2
[M+HCOO]- 1271.7481 344.2
[M+CH3COO]- 1285.7638 345.5
[M+Na-2H]- 1247.7246 380.2
[M]+ 1226.7494 346.0
[M]- 1226.7504 346.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.