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 341.6
[M+Na]+ 1233.7806 337.3
[M-H]- 1209.7841 340.8
[M+NH4]+ 1228.8252 340.5
[M+K]+ 1249.7546 333.3
[M+H-H2O]+ 1193.7887 329.7
[M+HCOO]- 1255.7896 339.9
[M+CH3COO]- 1269.8053 341.4
[M+Na-2H]- 1231.7661 375.8
[M]+ 1210.7909 345.6
[M]- 1210.7919 345.6
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.