(7r,8r,9s,13s,14s,17r)-17-ethynyl-3-methoxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta(a)phenanthren-17-ol (C22H28O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C=CC(=C2)OC)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O

InChI

InChI=1S/C22H28O2/c1-5-22(23)11-9-19-20-14(2)12-15-13-16(24-4)6-7-17(15)18(20)8-10-21(19,22)3/h1,6-7,13-14,18-20,23H,8-12H2,2-4H3/t14-,18-,19+,20-,21+,22+/m1/s1

InChIKey

YOBCCAFKBFRSJE-PWDNGAOSSA-N

Compound name

(7R,8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

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]+	325.216196	183.6
[M+Na]+	347.198138	195.6
[M-H]-	323.201644	186.5
[M+NH4]+	342.242743	204.2
[M+K]+	363.172078	182.2
[M+H-H2O]+	307.206180	172.3
[M+HCOO]-	369.207121	191.0
[M+CH3COO]-	383.222771	192.1
[M+Na-2H]-	345.183586	183.6
[M]+	324.20837142	175.8
[M]-	324.20946858	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.216196

183.6

[M+Na]+

347.198138

195.6

[M-H]-

323.201644

186.5

[M+NH4]+

342.242743

204.2

[M+K]+

363.172078

182.2

[M+H-H2O]+

307.206180

172.3

[M+HCOO]-

369.207121

191.0

[M+CH3COO]-

383.222771

192.1

[M+Na-2H]-

345.183586

183.6

[M]+

324.20837142

175.8

[M]-

324.20946858

175.8

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

(7r,8r,9s,13s,14s,17r)-17-ethynyl-3-methoxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta(a)phenanthren-17-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe