PubChemLite - 17beta-estradiol benzoate (C25H28O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

17beta-estradiol benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe