PubChemLite - Nsc72958 (C30H34N8)

Structural Information

Molecular Formula

SMILES

CCN=C(C1=CC=C(C=C1)C(=NCC)NC2=CC=CC(=C2)C3=NCCN3)NC4=CC=CC(=C4)C5=NCCN5

InChI

InChI=1S/C30H34N8/c1-3-31-29(37-25-9-5-7-23(19-25)27-33-15-16-34-27)21-11-13-22(14-12-21)30(32-4-2)38-26-10-6-8-24(20-26)28-35-17-18-36-28/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,31,37)(H,32,38)(H,33,34)(H,35,36)

InChIKey

LDFOJJDZWXCNPC-UHFFFAOYSA-N

Compound name

1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1-N',4-N'-diethylbenzene-1,4-dicarboximidamide

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]+	507.29793	214.3
[M+Na]+	529.27987	214.3
[M-H]-	505.28337	224.6
[M+NH4]+	524.32447	216.4
[M+K]+	545.25381	206.1
[M+H-H2O]+	489.28791	200.2
[M+HCOO]-	551.28885	233.1
[M+CH3COO]-	565.30450	219.1
[M+Na-2H]-	527.26532	213.8
[M]+	506.29010	208.3
[M]-	506.29120	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.29793

214.3

[M+Na]+

529.27987

214.3

[M-H]-

505.28337

224.6

[M+NH4]+

524.32447

216.4

[M+K]+

545.25381

206.1

[M+H-H2O]+

489.28791

200.2

[M+HCOO]-

551.28885

233.1

[M+CH3COO]-

565.30450

219.1

[M+Na-2H]-

527.26532

213.8

[M]+

506.29010

208.3

[M]-

506.29120

208.3

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

Nsc72958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe