CID 20057331

Ganglioside gd3 (d18:1/25:0)

Structural Information

Molecular Formula
C77H139N3O29
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=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)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](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C77H139N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(91)80-51(52(87)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)48-102-72-66(96)65(95)68(58(47-84)104-72)105-73-67(97)71(63(93)56(45-82)103-73)109-77(75(100)101)43-54(89)61(79-50(4)86)70(108-77)64(94)57(46-83)106-76(74(98)99)42-53(88)60(78-49(3)85)69(107-76)62(92)55(90)44-81/h38,40,51-58,60-73,81-84,87-90,92-97H,5-37,39,41-48H2,1-4H3,(H,78,85)(H,79,86)(H,80,91)(H,98,99)(H,100,101)/b40-38+/t51-,52+,53-,54-,55+,56+,57+,58+,60+,61+,62+,63-,64+,65+,66?,67+,68+,69?,70?,71-,72+,73-,76+,77-/m0/s1
InChIKey
JPESBGCWGOEENH-WVACAQQXSA-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,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadec-4-enoxy]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

1569.9495 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1570.9568 390.0
[M+Na]+ 1592.9387 382.2
[M-H]- 1568.9422 394.7
[M+NH4]+ 1587.9833 388.3
[M+K]+ 1608.9127 379.0
[M+H-H2O]+ 1552.9468 377.8
[M+HCOO]- 1614.9477 386.4
[M+CH3COO]- 1628.9634 386.4
[M+Na-2H]- 1590.9242 428.8
[M]+ 1569.9490 385.5
[M]- 1569.9500 385.5
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.