CID 5756

Estriol

Structural Information

Molecular Formula
C18H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKey
PROQIPRRNZUXQM-ZXXIGWHRSA-N
Compound name
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

7029
References

31787
Patents

288.17255 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 167.6
[M+Na]+ 311.16177 177.8
[M+NH4]+ 306.20637 178.4
[M+K]+ 327.13571 171.1
[M-H]- 287.16527 169.6
[M+Na-2H]- 309.14722 169.2
[M]+ 288.17200 169.6
[M]- 288.17310 169.6
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