CID 21126672

18-homoestriol

Structural Information

Molecular Formula
C19H26O3
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C19H26O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(19)10-17(21)18(19)22/h4,6,9,14-18,20-22H,2-3,5,7-8,10H2,1H3/t14-,15-,16+,17-,18+,19+/m1/s1
InChIKey
KMVJBESLNMZCAQ-QKDSSNGWSA-N
Compound name
(8R,9S,13S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

302.1882 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 172.0
[M+Na]+ 325.17742 182.1
[M+NH4]+ 320.22202 182.7
[M+K]+ 341.15136 175.2
[M-H]- 301.18092 174.0
[M+Na-2H]- 323.16287 173.4
[M]+ 302.18765 174.0
[M]- 302.18875 174.0
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

patents stripe