CID 20057321

Ganglioside gd3 (d18:1/12:0)

Structural Information

Molecular Formula
C64H113N3O29
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([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)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C64H113N3O29/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/h25,27,38-45,47-60,68-71,74-77,79-84H,5-24,26,28-35H2,1-4H3,(H,65,72)(H,66,73)(H,67,78)(H,85,86)(H,87,88)/b27-25+/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
FLBTXIPIINJPIM-KNHVHYCVSA-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)-6-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-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

1387.746 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1388.7533 363.6
[M+Na]+ 1410.7352 355.7
[M-H]- 1386.7387 368.1
[M+NH4]+ 1405.7798 362.1
[M+K]+ 1426.7092 354.0
[M+H-H2O]+ 1370.7433 352.4
[M+HCOO]- 1432.7442 360.9
[M+CH3COO]- 1446.7599 361.5
[M+Na-2H]- 1408.7207 401.5
[M]+ 1387.7455 360.3
[M]- 1387.7465 360.3
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.