CID 137700324

847674-32-2

Structural Information

Molecular Formula
C19H27ClO2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H](C4=CC(=O)CC[C@]34C)Cl
InChI
InChI=1S/C19H27ClO2/c1-18-7-5-11(21)9-15(18)16(20)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18+,19-/m0/s1
InChIKey
LIWCKYLNPCEAMM-QXROXWLYSA-N
Compound name
(6S,8R,9S,10R,13S,14S,17S)-6-chloro-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.16995 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.177226 178.5
[M+Na]+ 345.159168 185.9
[M-H]- 321.162674 182.0
[M+NH4]+ 340.203773 202.0
[M+K]+ 361.133108 178.3
[M+H-H2O]+ 305.167210 173.6
[M+HCOO]- 367.168151 183.8
[M+CH3COO]- 381.183801 187.9
[M+Na-2H]- 343.144616 178.3
[M]+ 322.16940142 173.6
[M]- 322.17049858 173.6
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.