CID 599147

15,16-dehydroestrone

Structural Information

Molecular Formula
C18H20O2
SMILES
CC12CCC3C(C1C=CC2=O)CCC4=C3C=CC(=C4)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/h3,5-7,10,14-16,19H,2,4,8-9H2,1H3
InChIKey
CCMDDSSGLUJFMA-UHFFFAOYSA-N
Compound name
3-hydroxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

268.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 162.5
[M+Na]+ 291.13555 170.5
[M-H]- 267.13905 167.1
[M+NH4]+ 286.18015 185.3
[M+K]+ 307.10949 164.4
[M+H-H2O]+ 251.14359 156.4
[M+HCOO]- 313.14453 177.2
[M+CH3COO]- 327.16018 173.8
[M+Na-2H]- 289.12100 165.9
[M]+ 268.14578 158.8
[M]- 268.14688 158.8
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

patents stripe