CID 53481138

Ganglioside gd3 (d18:0/20:0)

Structural Information

Molecular Formula
C72H131N3O29
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[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C72H131N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h46-53,55-68,76-79,82-85,87-92H,5-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64?,65?,66-,67+,68-,71+,72-/m0/s1
InChIKey
CXQNLZMTNBHHQL-PXJIOSGWSA-N
Compound name
(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-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-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1501.8868 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1502.8941 381.5
[M+Na]+ 1524.8760 373.8
[M-H]- 1500.8795 386.0
[M+NH4]+ 1519.9206 379.9
[M+K]+ 1540.8500 371.1
[M+H-H2O]+ 1484.8841 369.7
[M+HCOO]- 1546.8850 378.2
[M+CH3COO]- 1560.9007 378.4
[M+Na-2H]- 1522.8615 420.0
[M]+ 1501.8863 377.6
[M]- 1501.8873 377.6
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.