CID 42608223

19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol

Structural Information

Molecular Formula
C25H42O5
SMILES
CC(C)CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1[C@@H](C[C@@H]3[C@@]24CC[C@@H](C4)[C@](C3)(CO)O)O)C)C
InChI
InChI=1S/C25H42O5/c1-16(2)10-20(28)30-15-22(3)7-5-8-23(4)21(22)19(27)11-18-13-25(29,14-26)17-6-9-24(18,23)12-17/h16-19,21,26-27,29H,5-15H2,1-4H3/t17-,18-,19+,21+,22-,23+,24-,25-/m0/s1
InChIKey
FNQCDBBIWXCSFD-VURRPJPOSA-N
Compound name
[(1S,2R,6R,7S,8R,10S,12R,13S)-8,12-dihydroxy-12-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadecanyl]methyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.30322 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.31050 207.0
[M+Na]+ 445.29244 209.4
[M-H]- 421.29594 205.3
[M+NH4]+ 440.33704 227.5
[M+K]+ 461.26638 204.7
[M+H-H2O]+ 405.30048 202.6
[M+HCOO]- 467.30142 208.2
[M+CH3COO]- 481.31707 223.4
[M+Na-2H]- 443.27789 205.2
[M]+ 422.30267 203.0
[M]- 422.30377 203.0
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.