CID 102225

6-dehydroestrone

Structural Information

Molecular Formula
C18H20O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=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/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey
WTRRIQCGCGCMQA-CBZIJGRNSA-N
Compound name
(8R,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

900
Patents

268.14633 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe