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

8
Patents

298.19327 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.200546 172.9
[M+Na]+ 321.182488 179.6
[M-H]- 297.185994 177.0
[M+NH4]+ 316.227093 194.6
[M+K]+ 337.156428 173.7
[M+H-H2O]+ 281.190530 166.3
[M+HCOO]- 343.191471 186.7
[M+CH3COO]- 357.207121 183.2
[M+Na-2H]- 319.167936 175.1
[M]+ 298.19272142 170.5
[M]- 298.19381858 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