CID 22833627

Ganglioside ga1 (d18:1/18:0)

Structural Information

Molecular Formula
C62H114N2O23
SMILES
CCCCCCCCCCCCCCCCCC(=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/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54?,55+,56-,57+,58+,59-,60+,61-,62-/m0/s1
InChIKey
VELGMVLNORPMAO-KFPDIAGVSA-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]octadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

647
References

118
Patents

1254.7812 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.7885 355.7
[M+Na]+ 1277.7704 356.1
[M+NH4]+ 1272.8150 357.0
[M+K]+ 1293.7444 355.4
[M-H]- 1253.7739 351.6
[M+Na-2H]- 1275.7559 377.8
[M]+ 1254.7807 356.5
[M]- 1254.7817 356.5
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.