CID 13919536

Vaccaroside

Structural Information

Molecular Formula
C36H54O10
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)
InChIKey
NUSHOJSYOLRGAX-UHFFFAOYSA-N
Compound name
6-[(8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

646.3717 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.37898 247.0
[M+Na]+ 669.36092 248.7
[M-H]- 645.36442 245.8
[M+NH4]+ 664.40552 257.6
[M+K]+ 685.33486 248.9
[M+H-H2O]+ 629.36896 239.1
[M+HCOO]- 691.36990 233.9
[M+CH3COO]- 705.38555 266.5
[M+Na-2H]- 667.34637 274.6
[M]+ 646.37115 241.9
[M]- 646.37225 241.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.