CID 22833626

Ganglioside ga1 (d18:1/16:0)

Structural Information

Molecular Formula
C60H110N2O23
SMILES
CCCCCCCCCCCCCCCC(=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[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-LEOVTFLHSA-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-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
2
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 349.8
[M+Na]+ 1249.7391 350.2
[M+NH4]+ 1244.7837 351.1
[M+K]+ 1265.7131 349.8
[M-H]- 1225.7426 345.7
[M+Na-2H]- 1247.7246 372.1
[M]+ 1226.7494 350.5
[M]- 1226.7504 350.5
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.