CID 53481195

Ganglioside gm3 (d18:0/20:0)

Structural Information

Molecular Formula
C61H114N2O21
SMILES
CCCCCCCCCCCCCCCCCCCC(=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)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C61H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h42-47,49-59,64-66,68-70,72-76H,4-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56?,57-,58+,59-,61-/m0/s1
InChIKey
CNPPRLYZKHJIHM-NWFLUUCRSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R)-3-hydroxy-2-(icosanoylamino)octadecoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1210.7914 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.7987 350.4
[M+Na]+ 1233.7806 351.5
[M+NH4]+ 1228.8252 352.3
[M+K]+ 1249.7546 348.9
[M-H]- 1209.7841 346.8
[M+Na-2H]- 1231.7661 371.8
[M]+ 1210.7909 351.7
[M]- 1210.7919 351.7
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.