CID 66420

17beta-estradiol benzoate

Structural Information

Molecular Formula
C25H28O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
InChIKey
AAGOOGMSOHOVSE-BZDYCCQFSA-N
Compound name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

246
References

641
Patents

376.20386 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.21114 192.8
[M+Na]+ 399.19308 197.2
[M-H]- 375.19658 199.1
[M+NH4]+ 394.23768 210.1
[M+K]+ 415.16702 190.7
[M+H-H2O]+ 359.20112 184.1
[M+HCOO]- 421.20206 203.9
[M+CH3COO]- 435.21771 200.8
[M+Na-2H]- 397.17853 192.2
[M]+ 376.20331 187.8
[M]- 376.20441 187.8
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.