CID 223368

Equilin

Structural Information

Molecular Formula
C18H20O2
SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKey
WKRLQDKEXYKHJB-HFTRVMKXSA-N
Compound name
(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

208
References

3628
Patents

268.14633 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 162.9
[M+Na]+ 291.13555 175.4
[M+NH4]+ 286.18015 174.8
[M+K]+ 307.10949 167.0
[M-H]- 267.13905 166.4
[M+Na-2H]- 289.12100 167.1
[M]+ 268.14578 165.9
[M]- 268.14688 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe