PubChemLite - Db434 (C30H42N6O)

Structural Information

Molecular Formula

SMILES

CN(C)CCCCN=C(C1=CC=CC(=C1)C2=CC=C(O2)C3=CC(=CC=C3)C(=NCCCCN(C)C)N)N

InChI

InChI=1S/C30H42N6O/c1-35(2)19-7-5-17-33-29(31)25-13-9-11-23(21-25)27-15-16-28(37-27)24-12-10-14-26(22-24)30(32)34-18-6-8-20-36(3)4/h9-16,21-22H,5-8,17-20H2,1-4H3,(H2,31,33)(H2,32,34)

InChIKey

HDYGRJDLOHNTKG-UHFFFAOYSA-N

Compound name

N'-[4-(dimethylamino)butyl]-3-[5-[3-[N'-[4-(dimethylamino)butyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide

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]+	503.34928	236.0
[M+Na]+	525.33122	235.2
[M-H]-	501.33472	249.0
[M+NH4]+	520.37582	242.7
[M+K]+	541.30516	233.4
[M+H-H2O]+	485.33926	223.0
[M+HCOO]-	547.34020	262.9
[M+CH3COO]-	561.35585	269.8
[M+Na-2H]-	523.31667	232.0
[M]+	502.34145	239.0
[M]-	502.34255	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.34928

236.0

[M+Na]+

525.33122

235.2

[M-H]-

501.33472

249.0

[M+NH4]+

520.37582

242.7

[M+K]+

541.30516

233.4

[M+H-H2O]+

485.33926

223.0

[M+HCOO]-

547.34020

262.9

[M+CH3COO]-

561.35585

269.8

[M+Na-2H]-

523.31667

232.0

[M]+

502.34145

239.0

[M]-

502.34255

239.0

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

Db434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe