CID 247304

2-hydroxyestradiol

Structural Information

Molecular Formula
C18H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O
InChI
InChI=1S/C18H24O3/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/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
InChIKey
DILDHNKDVHLEQB-XSSYPUMDSA-N
Compound name
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

438
References

1093
Patents

288.17255 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 168.2
[M+Na]+ 311.16177 174.7
[M-H]- 287.16527 169.8
[M+NH4]+ 306.20637 189.0
[M+K]+ 327.13571 168.6
[M+H-H2O]+ 271.16981 163.1
[M+HCOO]- 333.17075 178.2
[M+CH3COO]- 347.18640 177.7
[M+Na-2H]- 309.14722 169.5
[M]+ 288.17200 162.2
[M]- 288.17310 162.2
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