PubChemLite - Chembl170751 (C26H28N4O)

Structural Information

Molecular Formula

SMILES

C1CCN=C(NC1)C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C5=NCCCCN5

InChI

InChI=1S/C26H28N4O/c1-2-16-28-25(27-15-1)21-9-5-19(6-10-21)23-13-14-24(31-23)20-7-11-22(12-8-20)26-29-17-3-4-18-30-26/h5-14H,1-4,15-18H2,(H,27,28)(H,29,30)

InChIKey

MLQSTFGVAMCDGE-UHFFFAOYSA-N

Compound name

2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]furan-2-yl]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine

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]+	413.23360	208.5
[M+Na]+	435.21554	213.2
[M-H]-	411.21904	217.4
[M+NH4]+	430.26014	211.3
[M+K]+	451.18948	210.0
[M+H-H2O]+	395.22358	196.3
[M+HCOO]-	457.22452	217.6
[M+CH3COO]-	471.24017	213.0
[M+Na-2H]-	433.20099	205.8
[M]+	412.22577	197.6
[M]-	412.22687	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.23360

208.5

[M+Na]+

435.21554

213.2

[M-H]-

411.21904

217.4

[M+NH4]+

430.26014

211.3

[M+K]+

451.18948

210.0

[M+H-H2O]+

395.22358

196.3

[M+HCOO]-

457.22452

217.6

[M+CH3COO]-

471.24017

213.0

[M+Na-2H]-

433.20099

205.8

[M]+

412.22577

197.6

[M]-

412.22687

197.6

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

Chembl170751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe