PubChemLite - Chembl9121 (C23H32N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(C1)C2=CC=C(C=C2)C(=NCCO)N)C3=CC=C(C=C3)C(=NCCO)N

InChI

InChI=1S/C23H32N6O2/c24-22(26-10-16-30)18-2-6-20(7-3-18)28-12-1-13-29(15-14-28)21-8-4-19(5-9-21)23(25)27-11-17-31/h2-9,30-31H,1,10-17H2,(H2,24,26)(H2,25,27)

InChIKey

DADMNFYLPGROKK-UHFFFAOYSA-N

Compound name

N'-(2-hydroxyethyl)-4-[4-[4-[N'-(2-hydroxyethyl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide

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]+	425.26595	205.3
[M+Na]+	447.24789	204.8
[M-H]-	423.25139	211.3
[M+NH4]+	442.29249	209.8
[M+K]+	463.22183	206.0
[M+H-H2O]+	407.25593	192.7
[M+HCOO]-	469.25687	222.3
[M+CH3COO]-	483.27252	236.0
[M+Na-2H]-	445.23334	204.2
[M]+	424.25812	195.9
[M]-	424.25922	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.26595

205.3

[M+Na]+

447.24789

204.8

[M-H]-

423.25139

211.3

[M+NH4]+

442.29249

209.8

[M+K]+

463.22183

206.0

[M+H-H2O]+

407.25593

192.7

[M+HCOO]-

469.25687

222.3

[M+CH3COO]-

483.27252

236.0

[M+Na-2H]-

445.23334

204.2

[M]+

424.25812

195.9

[M]-

424.25922

195.9

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

Chembl9121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe