CID 22833615

Ganglioside ga2 (d18:1/16:0)

Structural Information

Molecular Formula
C54H100N2O18
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)NC(=O)C)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C54H100N2O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(61)37(56-42(62)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-69-53-48(67)46(65)51(40(33-58)71-53)74-54-49(68)47(66)50(41(34-59)72-54)73-52-43(55-36(3)60)45(64)44(63)39(32-57)70-52/h28,30,37-41,43-54,57-59,61,63-68H,4-27,29,31-35H2,1-3H3,(H,55,60)(H,56,62)/b30-28+/t37-,38+,39+,40+,41+,43+,44-,45+,46+,47+,48?,49+,50-,51+,52-,53+,54-/m0/s1
InChIKey
FYUKXZXCRJNQJV-CITTUYONSA-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]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1064.6971 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.7044 323.2
[M+Na]+ 1087.6863 320.4
[M-H]- 1063.6898 319.4
[M+NH4]+ 1082.7309 322.1
[M+K]+ 1103.6603 317.6
[M+H-H2O]+ 1047.6944 312.9
[M+HCOO]- 1109.6953 322.0
[M+CH3COO]- 1123.7110 324.0
[M+Na-2H]- 1085.6718 355.1
[M]+ 1064.6966 327.1
[M]- 1064.6976 327.1
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.