Chembl84230 (C24H31NO)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@@H]1CCC3C2CC[C@]4(C3CC=C4C5=CN=CC=C5)C

InChI

InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17,19,21-22H,5-6,8-12,14H2,1-2H3/t17-,19?,21?,22?,23-,24+/m0/s1

InChIKey

FKNZCFYWNHCQGE-DCNGBQHVSA-N

Compound name

(5S,10S,13S)-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[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]+	350.247846	189.8
[M+Na]+	372.229788	194.8
[M-H]-	348.233294	195.6
[M+NH4]+	367.274393	209.5
[M+K]+	388.203728	187.5
[M+H-H2O]+	332.237830	179.1
[M+HCOO]-	394.238771	199.2
[M+CH3COO]-	408.254421	197.7
[M+Na-2H]-	370.215236	189.2
[M]+	349.24002142	181.9
[M]-	349.24111858	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.247846

189.8

[M+Na]+

372.229788

194.8

[M-H]-

348.233294

195.6

[M+NH4]+

367.274393

209.5

[M+K]+

388.203728

187.5

[M+H-H2O]+

332.237830

179.1

[M+HCOO]-

394.238771

199.2

[M+CH3COO]-

408.254421

197.7

[M+Na-2H]-

370.215236

189.2

[M]+

349.24002142

181.9

[M]-

349.24111858

181.9

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

Chembl84230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe