PubChemLite - Beta-estradiol dibenzoate (C32H32O4)

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)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C32H32O4/c1-32-19-18-26-25-15-13-24(35-30(33)21-8-4-2-5-9-21)20-23(25)12-14-27(26)28(32)16-17-29(32)36-31(34)22-10-6-3-7-11-22/h2-11,13,15,20,26-29H,12,14,16-19H2,1H3/t26-,27-,28+,29+,32+/m1/s1

InChIKey

QSEBTTYLHXQXSF-CAHAWPIUSA-N

Compound name

[(8R,9S,13S,14S,17S)-3-benzoyloxy-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]+	481.23735	220.0
[M+Na]+	503.21929	233.1
[M+NH4]+	498.26389	230.2
[M+K]+	519.19323	223.2
[M-H]-	479.22279	227.2
[M+Na-2H]-	501.20474	226.4
[M]+	480.22952	224.1
[M]-	480.23062	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.23735

220.0

[M+Na]+

503.21929

233.1

[M+NH4]+

498.26389

230.2

[M+K]+

519.19323

223.2

[M-H]-

479.22279

227.2

[M+Na-2H]-

501.20474

226.4

[M]+

480.22952

224.1

[M]-

480.23062

224.1

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

Beta-estradiol dibenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe