PubChemLite - Chembl89159 (C25H36N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36N6O2/c26-24(28-12-1-18-32)20-4-8-22(9-5-20)30-14-3-15-31(17-16-30)23-10-6-21(7-11-23)25(27)29-13-2-19-33/h4-11,32-33H,1-3,12-19H2,(H2,26,28)(H2,27,29)

InChIKey

NEGRZCXVEUVJRM-UHFFFAOYSA-N

Compound name

N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)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]+	453.29726	213.0
[M+Na]+	475.27920	211.6
[M-H]-	451.28270	218.6
[M+NH4]+	470.32380	216.4
[M+K]+	491.25314	212.6
[M+H-H2O]+	435.28724	200.1
[M+HCOO]-	497.28818	229.3
[M+CH3COO]-	511.30383	241.4
[M+Na-2H]-	473.26465	211.0
[M]+	452.28943	204.2
[M]-	452.29053	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.29726

213.0

[M+Na]+

475.27920

211.6

[M-H]-

451.28270

218.6

[M+NH4]+

470.32380

216.4

[M+K]+

491.25314

212.6

[M+H-H2O]+

435.28724

200.1

[M+HCOO]-

497.28818

229.3

[M+CH3COO]-

511.30383

241.4

[M+Na-2H]-

473.26465

211.0

[M]+

452.28943

204.2

[M]-

452.29053

204.2

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

Chembl89159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe