CID 131751632

Spinacoside d

Structural Information

Molecular Formula
C40H60O14
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C40H60O14/c1-35(2)14-16-40(34(49)50)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)52-32-27(44)28(26(43)29(54-32)30(45)46)53-33(31(47)48)51-19-25(41)42/h8,21-24,26-29,32-33,43-44H,9-19H2,1-7H3,(H,41,42)(H,45,46)(H,47,48)(H,49,50)
InChIKey
WEUHEQAOZHTARY-UHFFFAOYSA-N
Compound name
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

764.3983 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.40558 270.8
[M+Na]+ 787.38752 272.3
[M-H]- 763.39102 269.0
[M+NH4]+ 782.43212 271.1
[M+K]+ 803.36146 259.2
[M+H-H2O]+ 747.39556 257.7
[M+HCOO]- 809.39650 272.4
[M+CH3COO]- 823.41215 275.7
[M+Na-2H]- 785.37297 293.4
[M]+ 764.39775 279.3
[M]- 764.39885 279.3
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.