PubChemLite - Db420 (C29H42N8O)

Structural Information

Molecular Formula

SMILES

CN(CCCN=C(C1=CC=CC(=C1)C2=CC=C(O2)C3=CC(=CC=C3)C(=NCCN(C)CCN)N)N)CCN

InChI

InChI=1S/C29H42N8O/c1-36(17-12-30)16-5-14-34-28(32)24-8-3-6-22(20-24)26-10-11-27(38-26)23-7-4-9-25(21-23)29(33)35-15-19-37(2)18-13-31/h3-4,6-11,20-21H,5,12-19,30-31H2,1-2H3,(H2,32,34)(H2,33,35)

InChIKey

UXBSMJODPVFCSV-UHFFFAOYSA-N

Compound name

3-[5-[3-[N'-[2-[2-aminoethyl(methyl)amino]ethyl]carbamimidoyl]phenyl]furan-2-yl]-N'-[3-[2-aminoethyl(methyl)amino]propyl]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]+	519.35542	233.7
[M+Na]+	541.33736	231.8
[M-H]-	517.34086	245.9
[M+NH4]+	536.38196	238.7
[M+K]+	557.31130	230.7
[M+H-H2O]+	501.34540	220.3
[M+HCOO]-	563.34634	261.6
[M+CH3COO]-	577.36199	276.3
[M+Na-2H]-	539.32281	230.3
[M]+	518.34759	233.4
[M]-	518.34869	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.35542

233.7

[M+Na]+

541.33736

231.8

[M-H]-

517.34086

245.9

[M+NH4]+

536.38196

238.7

[M+K]+

557.31130

230.7

[M+H-H2O]+

501.34540

220.3

[M+HCOO]-

563.34634

261.6

[M+CH3COO]-

577.36199

276.3

[M+Na-2H]-

539.32281

230.3

[M]+

518.34759

233.4

[M]-

518.34869

233.4

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

Db420

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe