Mch1r antagonist rgh-706 (C26H27ClN4O2)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCC2=CC3=C(N2CC1)C=CC(=C3)N4C=CC(=CC4=O)OCC5=NC=C(C=C5)Cl

InChI

InChI=1S/C26H27ClN4O2/c1-18(2)29-9-7-23-14-19-13-22(5-6-25(19)30(23)12-11-29)31-10-8-24(15-26(31)32)33-17-21-4-3-20(27)16-28-21/h3-6,8,10,13-16,18H,7,9,11-12,17H2,1-2H3

InChIKey

GETWVXLVCKQZME-UHFFFAOYSA-N

Compound name

4-[(5-chloro-2-pyridinyl)methoxy]-1-(3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)pyridin-2-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]+	463.189526	214.2
[M+Na]+	485.171468	224.3
[M-H]-	461.174974	221.8
[M+NH4]+	480.216073	221.6
[M+K]+	501.145408	219.9
[M+H-H2O]+	445.179510	201.2
[M+HCOO]-	507.180451	223.9
[M+CH3COO]-	521.196101	221.8
[M+Na-2H]-	483.156916	213.5
[M]+	462.18170142	216.2
[M]-	462.18279858	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.189526

214.2

[M+Na]+

485.171468

224.3

[M-H]-

461.174974

221.8

[M+NH4]+

480.216073

221.6

[M+K]+

501.145408

219.9

[M+H-H2O]+

445.179510

201.2

[M+HCOO]-

507.180451

223.9

[M+CH3COO]-

521.196101

221.8

[M+Na-2H]-

483.156916

213.5

[M]+

462.18170142

216.2

[M]-

462.18279858

216.2

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

Mch1r antagonist rgh-706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe