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
10
Annotation Hits

7037
References

33132
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 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.