CID 42608221

(+)-villanovane-13alpha,19-diol

Structural Information

Molecular Formula
C20H34O3
SMILES
C[C@]1(CCC[C@@]2([C@@H]1[C@@H](C[C@@H]3[C@@]24CC[C@@H](C4)[C@](C3)(C)O)O)C)CO
InChI
InChI=1S/C20H34O3/c1-17(12-21)6-4-7-18(2)16(17)15(22)9-14-10-19(3,23)13-5-8-20(14,18)11-13/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,19+,20-/m0/s1
InChIKey
JQOYABPLXYOYKN-LPFFFRQSSA-N
Compound name
(1S,2R,6R,7S,8R,10S,12R,13S)-6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-8,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2508 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 182.0
[M+Na]+ 345.24002 187.5
[M-H]- 321.24352 181.9
[M+NH4]+ 340.28462 207.1
[M+K]+ 361.21396 181.3
[M+H-H2O]+ 305.24806 177.2
[M+HCOO]- 367.24900 186.8
[M+CH3COO]- 381.26465 189.8
[M+Na-2H]- 343.22547 183.8
[M]+ 322.25025 175.4
[M]- 322.25135 175.4
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.