CID 111300

7443-72-3

Structural Information

Molecular Formula
C20H26O2
SMILES
CC[C@]12CCC3=C([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C20H26O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7,12,18-19,21H,3-4,6,8-11H2,1-2H3/t18-,19-,20-/m0/s1
InChIKey
VOVSXUVLXBTVLM-UFYCRDLUSA-N
Compound name
(13S,14S,17S)-13-ethyl-3-methoxy-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

298.19327 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 172.9
[M+Na]+ 321.18249 179.6
[M-H]- 297.18599 177.0
[M+NH4]+ 316.22709 194.6
[M+K]+ 337.15643 173.7
[M+H-H2O]+ 281.19053 166.3
[M+HCOO]- 343.19147 186.7
[M+CH3COO]- 357.20712 183.2
[M+Na-2H]- 319.16794 175.1
[M]+ 298.19272 170.5
[M]- 298.19382 170.5
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

patents stripe