PubChemLite - Rimexolone (C24H34O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C)C

InChI

InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1

InChIKey

QTTRZHGPGKRAFB-OOKHYKNYSA-N

Compound name

(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6H-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]+	371.25808	191.5
[M+Na]+	393.24002	200.6
[M+NH4]+	388.28462	204.0
[M+K]+	409.21396	189.9
[M-H]-	369.24352	193.2
[M+Na-2H]-	391.22547	194.2
[M]+	370.25025	193.7
[M]-	370.25135	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.25808

191.5

[M+Na]+

393.24002

200.6

[M+NH4]+

388.28462

204.0

[M+K]+

409.21396

189.9

[M-H]-

369.24352

193.2

[M+Na-2H]-

391.22547

194.2

[M]+

370.25025

193.7

[M]-

370.25135

193.7

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

Rimexolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe