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]+ 287.16418 166.6
[M+Na]+ 309.14612 173.4
[M-H]- 285.14962 170.5
[M+NH4]+ 304.19072 188.6
[M+K]+ 325.12006 167.8
[M+H-H2O]+ 269.15416 160.9
[M+HCOO]- 331.15510 178.5
[M+CH3COO]- 345.17075 176.9
[M+Na-2H]- 307.13157 167.6
[M]+ 286.15635 161.1
[M]- 286.15745 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.