PubChemLite - Jtv-803 (C22H27N5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N

InChI

InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)

InChIKey

MISBTXJXWSXZBF-UHFFFAOYSA-N

Compound name

4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid

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]+	410.21868	197.1
[M+Na]+	432.20062	198.9
[M-H]-	408.20412	200.0
[M+NH4]+	427.24522	203.5
[M+K]+	448.17456	193.7
[M+H-H2O]+	392.20866	185.1
[M+HCOO]-	454.20960	207.3
[M+CH3COO]-	468.22525	202.2
[M+Na-2H]-	430.18607	198.9
[M]+	409.21085	188.5
[M]-	409.21195	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.21868

197.1

[M+Na]+

432.20062

198.9

[M-H]-

408.20412

200.0

[M+NH4]+

427.24522

203.5

[M+K]+

448.17456

193.7

[M+H-H2O]+

392.20866

185.1

[M+HCOO]-

454.20960

207.3

[M+CH3COO]-

468.22525

202.2

[M+Na-2H]-

430.18607

198.9

[M]+

409.21085

188.5

[M]-

409.21195

188.5

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

Jtv-803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe