CID 53481132

Ganglioside gd3 (d18:0/12:0)

Structural Information

Molecular Formula
C64H115N3O29
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)CCCCCCCCCCC)O
InChI
InChI=1S/C64H115N3O29/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-39(74)38(67-46(78)28-26-24-22-19-14-12-10-8-6-2)35-89-59-53(83)52(82)55(45(34-71)91-59)92-60-54(84)58(50(80)43(32-69)90-60)96-64(62(87)88)30-41(76)48(66-37(4)73)57(95-64)51(81)44(33-70)93-63(61(85)86)29-40(75)47(65-36(3)72)56(94-63)49(79)42(77)31-68/h38-45,47-60,68-71,74-77,79-84H,5-35H2,1-4H3,(H,65,72)(H,66,73)(H,67,78)(H,85,86)(H,87,88)/t38-,39+,40-,41-,42+,43+,44+,45+,47+,48+,49+,50-,51+,52+,53+,54+,55+,56?,57?,58-,59+,60-,63+,64-/m0/s1
InChIKey
LFCAAHPWGWUACU-SGGMCQCESA-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)-6-[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadecoxy]-4,5-dihydroxy-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

1389.7616 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1390.7689 365.0
[M+Na]+ 1412.7508 357.2
[M-H]- 1388.7543 369.5
[M+NH4]+ 1407.7954 363.6
[M+K]+ 1428.7248 355.5
[M+H-H2O]+ 1372.7589 353.9
[M+HCOO]- 1434.7598 362.3
[M+CH3COO]- 1448.7755 362.9
[M+Na-2H]- 1410.7363 403.0
[M]+ 1389.7611 361.8
[M]- 1389.7621 361.8
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.