85391-72-6 (C23H32O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4CCCC4)CCC5=C3C=CC(=C5)O

InChI

InChI=1S/C23H32O2/c1-23-13-12-19-18-9-7-16(24)14-15(18)6-8-20(19)21(23)10-11-22(23)25-17-4-2-3-5-17/h7,9,14,17,19-22,24H,2-6,8,10-13H2,1H3/t19-,20-,21+,22+,23+/m1/s1

InChIKey

WKZKZQHUIXPPDM-VROINQGHSA-N

Compound name

(8R,9S,13S,14S,17S)-17-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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]+	341.247506	186.3
[M+Na]+	363.229448	189.8
[M-H]-	339.232954	192.4
[M+NH4]+	358.274053	207.2
[M+K]+	379.203388	183.1
[M+H-H2O]+	323.237490	179.4
[M+HCOO]-	385.238431	196.9
[M+CH3COO]-	399.254081	194.6
[M+Na-2H]-	361.214896	182.9
[M]+	340.23968142	178.8
[M]-	340.24077858	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.247506

186.3

[M+Na]+

363.229448

189.8

[M-H]-

339.232954

192.4

[M+NH4]+

358.274053

207.2

[M+K]+

379.203388

183.1

[M+H-H2O]+

323.237490

179.4

[M+HCOO]-

385.238431

196.9

[M+CH3COO]-

399.254081

194.6

[M+Na-2H]-

361.214896

182.9

[M]+

340.23968142

178.8

[M]-

340.24077858

178.8

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

85391-72-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe