PubChemLite - Lorundrostat (C24H33N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CN=NC(=N2)N3CCN(CC3)CC(=O)NC4CCC(CC4)NC(=O)C

InChI

InChI=1S/C24H33N7O2/c1-17-3-5-19(6-4-17)22-15-25-29-24(28-22)31-13-11-30(12-14-31)16-23(33)27-21-9-7-20(8-10-21)26-18(2)32/h3-6,15,20-21H,7-14,16H2,1-2H3,(H,26,32)(H,27,33)

InChIKey

YHGVDZULVMINCJ-UHFFFAOYSA-N

Compound name

N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

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]+	452.27684	212.2
[M+Na]+	474.25878	212.4
[M-H]-	450.26228	216.0
[M+NH4]+	469.30338	211.9
[M+K]+	490.23272	205.9
[M+H-H2O]+	434.26682	197.2
[M+HCOO]-	496.26776	220.9
[M+CH3COO]-	510.28341	215.4
[M+Na-2H]-	472.24423	210.9
[M]+	451.26901	203.6
[M]-	451.27011	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.27684

212.2

[M+Na]+

474.25878

212.4

[M-H]-

450.26228

216.0

[M+NH4]+

469.30338

211.9

[M+K]+

490.23272

205.9

[M+H-H2O]+

434.26682

197.2

[M+HCOO]-

496.26776

220.9

[M+CH3COO]-

510.28341

215.4

[M+Na-2H]-

472.24423

210.9

[M]+

451.26901

203.6

[M]-

451.27011

203.6

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

Lorundrostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe