CID 53481133

Ganglioside gd3 (d18:0/14:0)

Structural Information

Molecular Formula
C66H119N3O29
SMILES
CCCCCCCCCCCCCCC[C@H]([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)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C66H119N3O29/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-41(76)40(69-48(80)30-28-26-24-22-19-16-14-12-10-8-6-2)37-91-61-55(85)54(84)57(47(36-73)93-61)94-62-56(86)60(52(82)45(34-71)92-62)98-66(64(89)90)32-43(78)50(68-39(4)75)59(97-66)53(83)46(35-72)95-65(63(87)88)31-42(77)49(67-38(3)74)58(96-65)51(81)44(79)33-70/h40-47,49-62,70-73,76-79,81-86H,5-37H2,1-4H3,(H,67,74)(H,68,75)(H,69,80)(H,87,88)(H,89,90)/t40-,41+,42-,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58?,59?,60-,61+,62-,65+,66-/m0/s1
InChIKey
SDYNZSKYFKAXNJ-OPVWHVIRSA-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-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecoxy]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

1417.793 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1418.8003 369.2
[M+Na]+ 1440.7822 361.4
[M-H]- 1416.7857 373.7
[M+NH4]+ 1435.8268 367.7
[M+K]+ 1456.7562 359.5
[M+H-H2O]+ 1400.7903 357.9
[M+HCOO]- 1462.7912 366.3
[M+CH3COO]- 1476.8069 366.9
[M+Na-2H]- 1438.7677 407.4
[M]+ 1417.7925 365.8
[M]- 1417.7935 365.8
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.