PubChemLite - Schembl4117412 (C38H38N6O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)N=C2C7=CC=C(C=C7)N(C)C

InChI

InChI=1S/C38H38N6O2/c1-42(2)28-16-10-24(11-17-28)35-36(25-12-18-29(19-13-25)43(3)4)40-32-22-26(14-20-31(32)39-35)37-41-33-23-27(38(45)46)15-21-34(33)44(37)30-8-6-5-7-9-30/h10-23,30H,5-9H2,1-4H3,(H,45,46)

InChIKey

YIEZQVPLDLUBSP-UHFFFAOYSA-N

Compound name

2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

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]+	611.31288	248.6
[M+Na]+	633.29482	251.6
[M-H]-	609.29832	260.9
[M+NH4]+	628.33942	246.9
[M+K]+	649.26876	244.0
[M+H-H2O]+	593.30286	232.0
[M+HCOO]-	655.30380	259.6
[M+CH3COO]-	669.31945	251.8
[M+Na-2H]-	631.28027	245.4
[M]+	610.30505	247.9
[M]-	610.30615	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.31288

248.6

[M+Na]+

633.29482

251.6

[M-H]-

609.29832

260.9

[M+NH4]+

628.33942

246.9

[M+K]+

649.26876

244.0

[M+H-H2O]+

593.30286

232.0

[M+HCOO]-

655.30380

259.6

[M+CH3COO]-

669.31945

251.8

[M+Na-2H]-

631.28027

245.4

[M]+

610.30505

247.9

[M]-

610.30615

247.9

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

Schembl4117412

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe