PubChemLite - Estrone benzyl ether (C25H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10,15,21-23H,7,9,11-14,16H2,1H3/t21-,22-,23+,25+/m1/s1

InChIKey

MSINETGATWEUAB-AHCIIZGASA-N

Compound name

(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

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]+	361.21620	190.6
[M+Na]+	383.19814	204.2
[M+NH4]+	378.24274	202.8
[M+K]+	399.17208	193.6
[M-H]-	359.20164	197.0
[M+Na-2H]-	381.18359	196.5
[M]+	360.20837	194.7
[M]-	360.20947	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.21620

190.6

[M+Na]+

383.19814

204.2

[M+NH4]+

378.24274

202.8

[M+K]+

399.17208

193.6

[M-H]-

359.20164

197.0

[M+Na-2H]-

381.18359

196.5

[M]+

360.20837

194.7

[M]-

360.20947

194.7

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

Estrone benzyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe