CID 42608222

3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol

Structural Information

Molecular Formula
C25H42O6
SMILES
CC(C)CC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)[C@@H](C[C@@H]3[C@@]24CC[C@@H](C4)[C@](C3)(CO)O)O)C
InChI
InChI=1S/C25H42O6/c1-15(2)9-20(29)31-19-6-7-23(4)21(22(19,3)13-26)18(28)10-17-12-25(30,14-27)16-5-8-24(17,23)11-16/h15-19,21,26-28,30H,5-14H2,1-4H3/t16-,17-,18+,19+,21+,22+,23+,24-,25-/m0/s1
InChIKey
SISDWSWQMNJRHZ-FLYLZWCYSA-N
Compound name
[(1S,2R,5R,6R,7S,8R,10S,12R,13S)-8,12-dihydroxy-6,12-bis(hydroxymethyl)-2,6-dimethyl-5-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.29813 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.30541 208.8
[M+Na]+ 461.28735 211.5
[M-H]- 437.29085 206.1
[M+NH4]+ 456.33195 228.2
[M+K]+ 477.26129 207.1
[M+H-H2O]+ 421.29539 205.5
[M+HCOO]- 483.29633 208.6
[M+CH3COO]- 497.31198 225.0
[M+Na-2H]- 459.27280 207.0
[M]+ 438.29758 205.3
[M]- 438.29868 205.3
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.