PubChemLite - 500149-25-7 (C37H43N5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=C(N2C3=CC=CC=C3N=C2C(=C1C)C#N)N4CCN(CC4)CC5=C(C=CC6=CC=CC=C65)C

InChI

InChI=1S/C37H43N5/c1-4-5-6-7-8-9-15-30-28(3)32(25-38)36-39-34-17-12-13-18-35(34)42(36)37(30)41-23-21-40(22-24-41)26-33-27(2)19-20-29-14-10-11-16-31(29)33/h10-14,16-20H,4-9,15,21-24,26H2,1-3H3

InChIKey

KMUVMUGDCAXFHX-UHFFFAOYSA-N

Compound name

3-methyl-1-[4-[(2-methylnaphthalen-1-yl)methyl]piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile

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]+	558.35915	244.9
[M+Na]+	580.34109	253.9
[M-H]-	556.34459	246.8
[M+NH4]+	575.38569	247.0
[M+K]+	596.31503	237.5
[M+H-H2O]+	540.34913	223.1
[M+HCOO]-	602.35007	251.2
[M+CH3COO]-	616.36572	246.9
[M+Na-2H]-	578.32654	240.0
[M]+	557.35132	241.6
[M]-	557.35242	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.35915

244.9

[M+Na]+

580.34109

253.9

[M-H]-

556.34459

246.8

[M+NH4]+

575.38569

247.0

[M+K]+

596.31503

237.5

[M+H-H2O]+

540.34913

223.1

[M+HCOO]-

602.35007

251.2

[M+CH3COO]-

616.36572

246.9

[M+Na-2H]-

578.32654

240.0

[M]+

557.35132

241.6

[M]-

557.35242

241.6

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

500149-25-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe