CID 22791425

3-methoxyestra-2,5(10)-dien-17-one

Structural Information

Molecular Formula
C19H26O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3CC=C(C4)OC
InChI
InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-17H,3,5-11H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKey
NSUVCVKCWGOYPV-VXNCWWDNSA-N
Compound name
(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

71
Patents

286.19327 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.20055 169.6
[M+Na]+ 309.18249 175.4
[M-H]- 285.18599 174.4
[M+NH4]+ 304.22709 192.1
[M+K]+ 325.15643 170.1
[M+H-H2O]+ 269.19053 163.0
[M+HCOO]- 331.19147 182.4
[M+CH3COO]- 345.20712 179.8
[M+Na-2H]- 307.16794 170.7
[M]+ 286.19272 164.9
[M]- 286.19382 164.9
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