CID 440623

2-hydroxyestrone

Structural Information

Molecular Formula
C18H22O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O
InChI
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKey
SWINWPBPEKHUOD-JPVZDGGYSA-N
Compound name
(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

281
References

954
Patents

286.1569 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 166.8
[M+Na]+ 309.146118 174.0
[M-H]- 285.149624 169.8
[M+NH4]+ 304.190723 188.3
[M+K]+ 325.120058 168.0
[M+H-H2O]+ 269.154160 161.4
[M+HCOO]- 331.155101 178.6
[M+CH3COO]- 345.170751 177.0
[M+Na-2H]- 307.131566 168.5
[M]+ 286.15635142 161.8
[M]- 286.15744858 161.8
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