CID 53481150

Ganglioside gd3 (d18:1/23:0)

Structural Information

Molecular Formula
C75H135N3O29
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=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](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C75H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(89)78-49(50(85)38-36-34-32-30-28-26-18-16-14-12-10-8-6-2)46-100-70-64(94)63(93)66(56(45-82)102-70)103-71-65(95)69(61(91)54(43-80)101-71)107-75(73(98)99)41-52(87)59(77-48(4)84)68(106-75)62(92)55(44-81)104-74(72(96)97)40-51(86)58(76-47(3)83)67(105-74)60(90)53(88)42-79/h36,38,49-56,58-71,79-82,85-88,90-95H,5-35,37,39-46H2,1-4H3,(H,76,83)(H,77,84)(H,78,89)(H,96,97)(H,98,99)/b38-36+/t49-,50+,51-,52-,53+,54+,55+,56+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67?,68?,69-,70+,71-,74+,75-/m0/s1
InChIKey
QUCPMLOYERROQK-CVVUKGOZSA-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-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)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

1541.9181 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1542.9254 386.1
[M+Na]+ 1564.9073 378.3
[M-H]- 1540.9108 390.7
[M+NH4]+ 1559.9519 384.4
[M+K]+ 1580.8813 375.3
[M+H-H2O]+ 1524.9154 374.0
[M+HCOO]- 1586.9163 382.6
[M+CH3COO]- 1600.9320 382.7
[M+Na-2H]- 1562.8928 424.7
[M]+ 1541.9176 381.8
[M]- 1541.9186 381.8
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.