PubChemLite - Schembl4069793 (C32H33N5)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CC3=CC=C(C=C3)CNCC4=CC=CC=C4)CC5=NC6=CC=CC=C6N5

InChI

InChI=1S/C32H33N5/c1-2-8-24(9-3-1)20-33-21-25-15-17-26(18-16-25)22-37(23-31-35-28-12-4-5-13-29(28)36-31)30-14-6-10-27-11-7-19-34-32(27)30/h1-5,7-9,11-13,15-19,30,33H,6,10,14,20-23H2,(H,35,36)

InChIKey

MOIAEONNKTVXJK-UHFFFAOYSA-N

Compound name

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

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]+	488.28088	214.2
[M+Na]+	510.26282	216.9
[M-H]-	486.26632	222.7
[M+NH4]+	505.30742	218.6
[M+K]+	526.23676	207.0
[M+H-H2O]+	470.27086	199.5
[M+HCOO]-	532.27180	229.9
[M+CH3COO]-	546.28745	219.4
[M+Na-2H]-	508.24827	217.9
[M]+	487.27305	211.0
[M]-	487.27415	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.28088

214.2

[M+Na]+

510.26282

216.9

[M-H]-

486.26632

222.7

[M+NH4]+

505.30742

218.6

[M+K]+

526.23676

207.0

[M+H-H2O]+

470.27086

199.5

[M+HCOO]-

532.27180

229.9

[M+CH3COO]-

546.28745

219.4

[M+Na-2H]-

508.24827

217.9

[M]+

487.27305

211.0

[M]-

487.27415

211.0

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

Schembl4069793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe