PubChemLite - Rosterolone (C23H38O2)

Structural Information

Molecular Formula

SMILES

CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3([C@H](CC(=O)C4)C)C)C)O

InChI

InChI=1S/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3/t15-,16-,18-,19-,20-,21-,22-,23-/m0/s1

InChIKey

IMFNBOMNWHWKQD-MXENSADDSA-N

Compound name

(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	347.29445	189.1
[M+Na]+	369.27639	194.0
[M-H]-	345.27989	191.7
[M+NH4]+	364.32099	212.6
[M+K]+	385.25033	187.4
[M+H-H2O]+	329.28443	183.0
[M+HCOO]-	391.28537	195.8
[M+CH3COO]-	405.30102	197.0
[M+Na-2H]-	367.26184	187.5
[M]+	346.28662	182.3
[M]-	346.28772	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.29445

189.1

[M+Na]+

369.27639

194.0

[M-H]-

345.27989

191.7

[M+NH4]+

364.32099

212.6

[M+K]+

385.25033

187.4

[M+H-H2O]+

329.28443

183.0

[M+HCOO]-

391.28537

195.8

[M+CH3COO]-

405.30102

197.0

[M+Na-2H]-

367.26184

187.5

[M]+

346.28662

182.3

[M]-

346.28772

182.3

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

Rosterolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe