PubChemLite - 2-[4-[[(~{e})-~{n},~{n}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{n}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{h}-benzimidazol-5-yl]methyl]ethanamide (C21H30N10O)

Structural Information

Molecular Formula

SMILES

CNC(=NC)NC1CCN(CC1)CC(=O)NCC2=CC3=C(C=C2)N=C(N3)C4=CN=NN4C

InChI

InChI=1S/C21H30N10O/c1-22-21(23-2)26-15-6-8-31(9-7-15)13-19(32)24-11-14-4-5-16-17(10-14)28-20(27-16)18-12-25-29-30(18)3/h4-5,10,12,15H,6-9,11,13H2,1-3H3,(H,24,32)(H,27,28)(H2,22,23,26)

InChIKey

XYBFHCJJYZWQNI-UHFFFAOYSA-N

Compound name

2-[4-[(N,N'-dimethylcarbamimidoyl)amino]piperidin-1-yl]-N-[[2-(3-methyltriazol-4-yl)-3H-benzimidazol-5-yl]methyl]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]+	439.26768	200.7
[M+Na]+	461.24962	204.5
[M-H]-	437.25312	205.0
[M+NH4]+	456.29422	205.4
[M+K]+	477.22356	198.8
[M+H-H2O]+	421.25766	188.3
[M+HCOO]-	483.25860	217.5
[M+CH3COO]-	497.27425	206.7
[M+Na-2H]-	459.23507	202.0
[M]+	438.25985	198.4
[M]-	438.26095	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.26768

200.7

[M+Na]+

461.24962

204.5

[M-H]-

437.25312

205.0

[M+NH4]+

456.29422

205.4

[M+K]+

477.22356

198.8

[M+H-H2O]+

421.25766

188.3

[M+HCOO]-

483.25860

217.5

[M+CH3COO]-

497.27425

206.7

[M+Na-2H]-

459.23507

202.0

[M]+

438.25985

198.4

[M]-

438.26095

198.4

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

2-[4-[[(~{e})-~{n},~{n}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{n}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{h}-benzimidazol-5-yl]methyl]ethanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe