CID 131769816

17beta-estradiol-2,3-quinone

Structural Information

Molecular Formula
C18H22O3
SMILES
C[C@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@H]2O)CCC4=CC(=O)C(=O)C=C34
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/h8-9,11-12,14,17,21H,2-7H2,1H3/t11-,12+,14-,17+,18+/m1/s1
InChIKey
LBSRSXWOMYPVBY-LRDWQAQRSA-N
Compound name
(8S,9R,13S,14R,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 166.6
[M+Na]+ 309.146118 173.4
[M-H]- 285.149624 170.5
[M+NH4]+ 304.190723 188.6
[M+K]+ 325.120058 167.8
[M+H-H2O]+ 269.154160 160.9
[M+HCOO]- 331.155101 178.5
[M+CH3COO]- 345.170751 176.9
[M+Na-2H]- 307.131566 167.6
[M]+ 286.15635142 161.1
[M]- 286.15744858 161.1
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

No patent data available for this compound.