Ns00117301 (C24H31NO2)

Structural Information

Molecular Formula

SMILES

CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=C[N+](=CC=C5)[O-])C)O

InChI

InChI=1S/C24H31NO2/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(27)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3

InChIKey

CZKQCNRNNUYEPR-UHFFFAOYSA-N

Compound name

10,13-dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[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]+	366.242746	193.8
[M+Na]+	388.224688	198.2
[M-H]-	364.228194	197.6
[M+NH4]+	383.269293	211.2
[M+K]+	404.198628	186.2
[M+H-H2O]+	348.232730	188.4
[M+HCOO]-	410.233671	202.0
[M+CH3COO]-	424.249321	206.8
[M+Na-2H]-	386.210136	195.4
[M]+	365.23492142	184.6
[M]-	365.23601858	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.242746

193.8

[M+Na]+

388.224688

198.2

[M-H]-

364.228194

197.6

[M+NH4]+

383.269293

211.2

[M+K]+

404.198628

186.2

[M+H-H2O]+

348.232730

188.4

[M+HCOO]-

410.233671

202.0

[M+CH3COO]-

424.249321

206.8

[M+Na-2H]-

386.210136

195.4

[M]+

365.23492142

184.6

[M]-

365.23601858

184.6

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

Ns00117301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe