PubChemLite - 18355-54-9 (C37H33N5O3)

Structural Information

Molecular Formula

SMILES

CC[N+]1=CC=CC2=C1C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC6=C(C=CC=[N+]6CC)C=C5

InChI

InChI=1S/C37H31N5O3/c1-3-41-21-5-7-25-13-19-31(23-33(25)41)39-36(44)28-11-9-27(10-12-28)35(43)38-30-17-15-29(16-18-30)37(45)40-32-20-14-26-8-6-22-42(4-2)34(26)24-32/h5-24H,3-4H2,1-2H3,(H,38,43,45)/p+2

InChIKey

MABVOHNFOLQUOT-UHFFFAOYSA-P

Compound name

4-N-(1-ethylquinolin-1-ium-7-yl)-1-N-[4-[(1-ethylquinolin-1-ium-7-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

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]+	596.26564	252.3
[M+Na]+	618.24758	253.5
[M-H]-	594.25108	262.5
[M+NH4]+	613.29218	250.4
[M+K]+	634.22152	235.5
[M+H-H2O]+	578.25562	241.1
[M+HCOO]-	640.25656	267.1
[M+CH3COO]-	654.27221	253.9
[M+Na-2H]-	616.23303	259.3
[M]+	595.25781	250.3
[M]-	595.25891	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.26564

252.3

[M+Na]+

618.24758

253.5

[M-H]-

594.25108

262.5

[M+NH4]+

613.29218

250.4

[M+K]+

634.22152

235.5

[M+H-H2O]+

578.25562

241.1

[M+HCOO]-

640.25656

267.1

[M+CH3COO]-

654.27221

253.9

[M+Na-2H]-

616.23303

259.3

[M]+

595.25781

250.3

[M]-

595.25891

250.3

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

18355-54-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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