CID 192725

15,16-epoxyandrostan-17-one

Structural Information

Molecular Formula
C19H28O2
SMILES
C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5[C@H](C4=O)O5)C
InChI
InChI=1S/C19H28O2/c1-18-9-4-3-5-11(18)6-7-12-13(18)8-10-19(2)14(12)15-16(21-15)17(19)20/h11-16H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16-,18+,19+/m1/s1
InChIKey
JORKPPZTZOSXIM-HKGPFAJASA-N
Compound name
(1R,2S,3R,5R,7S,10S,11S,16R)-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.216196 171.5
[M+Na]+ 311.198138 179.1
[M-H]- 287.201644 177.6
[M+NH4]+ 306.242743 190.2
[M+K]+ 327.172078 175.3
[M+H-H2O]+ 271.206180 165.4
[M+HCOO]- 333.207121 178.6
[M+CH3COO]- 347.222771 181.0
[M+Na-2H]- 309.183586 173.4
[M]+ 288.20837142 168.8
[M]- 288.20946858 168.8
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.