PubChemLite - [(1-{2[(4-carbamimidoyl-phenylamino)-methyl]-1-methyl-1h-benzoimidazol-5-yl}-cyclopropyl)-pyridin-2-yl-methyleneaminooxy]-acetic acid ethyl ester (C29H31N7O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CO/N=C(/C1=CC=CC=N1)\C2(CC2)C3=CC4=C(C=C3)N(C(=N4)CNC5=CC=C(C=C5)C(=N)N)C

InChI

InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-

InChIKey

RNOYCNIZOAIUSV-LSWMGQQCSA-N

Compound name

ethyl 2-[(E)-[[1-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropyl]-pyridin-2-ylmethylidene]amino]oxyacetate

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]+	526.25612	221.5
[M+Na]+	548.23806	227.1
[M-H]-	524.24156	232.2
[M+NH4]+	543.28266	222.1
[M+K]+	564.21200	220.7
[M+H-H2O]+	508.24610	211.1
[M+HCOO]-	570.24704	243.3
[M+CH3COO]-	584.26269	257.5
[M+Na-2H]-	546.22351	224.2
[M]+	525.24829	226.8
[M]-	525.24939	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.25612

221.5

[M+Na]+

548.23806

227.1

[M-H]-

524.24156

232.2

[M+NH4]+

543.28266

222.1

[M+K]+

564.21200

220.7

[M+H-H2O]+

508.24610

211.1

[M+HCOO]-

570.24704

243.3

[M+CH3COO]-

584.26269

257.5

[M+Na-2H]-

546.22351

224.2

[M]+

525.24829

226.8

[M]-

525.24939

226.8

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

[(1-{2[(4-carbamimidoyl-phenylamino)-methyl]-1-methyl-1h-benzoimidazol-5-yl}-cyclopropyl)-pyridin-2-yl-methyleneaminooxy]-acetic acid ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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