PubChemLite - Estradiol-17-phenylpropionate (C27H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=C3C=CC(=C5)O

InChI

InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1

InChIKey

LQWSQQKTZLDGME-RYIFMDQWSA-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] 3-phenylpropanoate

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]+	405.24242	201.7
[M+Na]+	427.22436	205.1
[M-H]-	403.22786	207.6
[M+NH4]+	422.26896	217.8
[M+K]+	443.19830	198.3
[M+H-H2O]+	387.23240	192.6
[M+HCOO]-	449.23334	212.0
[M+CH3COO]-	463.24899	208.8
[M+Na-2H]-	425.20981	200.1
[M]+	404.23459	197.3
[M]-	404.23569	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.24242

201.7

[M+Na]+

427.22436

205.1

[M-H]-

403.22786

207.6

[M+NH4]+

422.26896

217.8

[M+K]+

443.19830

198.3

[M+H-H2O]+

387.23240

192.6

[M+HCOO]-

449.23334

212.0

[M+CH3COO]-

463.24899

208.8

[M+Na-2H]-

425.20981

200.1

[M]+

404.23459

197.3

[M]-

404.23569

197.3

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

Estradiol-17-phenylpropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe