CID 18655395

Estriol 3-benzoate

Structural Information

Molecular Formula
C25H28O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H28O4/c1-25-12-11-19-18-10-8-17(29-24(28)15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)14-22(26)23(25)27/h2-6,8,10,13,19-23,26-27H,7,9,11-12,14H2,1H3/t19-,20-,21+,22-,23+,25+/m1/s1
InChIKey
XOFSFAAPNZBHAY-ROHWNPGJSA-N
Compound name
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

392.19876 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20604 195.7
[M+Na]+ 415.18798 207.1
[M+NH4]+ 410.23258 205.8
[M+K]+ 431.16192 199.3
[M-H]- 391.19148 199.9
[M+Na-2H]- 413.17343 199.2
[M]+ 392.19821 198.6
[M]- 392.19931 198.6
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