CID 9835169

Estra-4,9-diene-3,17-dione

Structural Information

Molecular Formula
C18H22O2
SMILES
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=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/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1
InChIKey
BHTWZQKERRCPRZ-RYRKJORJSA-N
Compound name
(8S,13S,14S)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

373
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 163.7
[M+Na]+ 293.15122 170.3
[M-H]- 269.15472 168.7
[M+NH4]+ 288.19582 186.8
[M+K]+ 309.12516 164.7
[M+H-H2O]+ 253.15926 157.4
[M+HCOO]- 315.16020 177.1
[M+CH3COO]- 329.17585 174.5
[M+Na-2H]- 291.13667 165.4
[M]+ 270.16145 158.0
[M]- 270.16255 158.0
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