CID 20057323

Ganglioside gd3 (d18:1/16:0)

Structural Information

Molecular Formula
C68H121N3O29
SMILES
CCCCCCCCCCCCCCCC(=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/C68H121N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h29,31,42-49,51-64,72-75,78-81,83-88H,5-28,30,32-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/b31-29+/t42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57?,58+,59+,60?,61?,62-,63+,64-,67+,68-/m0/s1
InChIKey
WGTSGZPPZIZIMI-SMHGBGSGSA-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-(hexadecanoylamino)-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
4
Annotation Hits

0
References

6
Patents

1443.8086 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1444.8159 372.0
[M+Na]+ 1466.7978 364.1
[M-H]- 1442.8013 376.5
[M+NH4]+ 1461.8424 370.4
[M+K]+ 1482.7718 361.9
[M+H-H2O]+ 1426.8059 360.5
[M+HCOO]- 1488.8068 369.0
[M+CH3COO]- 1502.8225 369.4
[M+Na-2H]- 1464.7833 410.2
[M]+ 1443.8081 368.3
[M]- 1443.8091 368.3
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

patents stripe