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

95
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.