CID 9547220

3beta-hydroxy-estra-5,7,9-trien-17-one

Structural Information

Molecular Formula
C18H22O2
SMILES
C[C@]12CC=C3C4CC[C@H](CC4=CC=C3[C@@H]1CCC2=O)O
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,8,12-13,16,19H,3,5-7,9-10H2,1H3/t12-,13?,16+,18+/m1/s1
InChIKey
AWJIXDIRVXQTNQ-DLLHQPQUSA-N
Compound name
(3R,13S,14S)-3-hydroxy-13-methyl-2,3,4,10,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.162 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 163.8
[M+Na]+ 293.15122 170.8
[M-H]- 269.15472 167.9
[M+NH4]+ 288.19582 186.5
[M+K]+ 309.12516 164.8
[M+H-H2O]+ 253.15926 157.8
[M+HCOO]- 315.16020 177.1
[M+CH3COO]- 329.17585 174.5
[M+Na-2H]- 291.13667 166.2
[M]+ 270.16145 158.6
[M]- 270.16255 158.6
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.