PubChemLite - Bd400 (C29H40N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=C1)C2=CC=C(C=C2)C(=NCCCN(C)C)N)C3=CC=C(C=C3)C(=NCCCN(C)C)N

InChI

InChI=1S/C29H40N6O/c1-21-20-26(22-8-12-24(13-9-22)28(30)32-16-6-18-34(2)3)36-27(21)23-10-14-25(15-11-23)29(31)33-17-7-19-35(4)5/h8-15,20H,6-7,16-19H2,1-5H3,(H2,30,32)(H2,31,33)

InChIKey

ZALOWTQSILZVDQ-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-4-[5-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]-4-methylfuran-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]+	489.33363	233.1
[M+Na]+	511.31557	233.7
[M-H]-	487.31907	246.8
[M+NH4]+	506.36017	240.8
[M+K]+	527.28951	232.2
[M+H-H2O]+	471.32361	220.6
[M+HCOO]-	533.32455	260.4
[M+CH3COO]-	547.34020	268.3
[M+Na-2H]-	509.30102	228.8
[M]+	488.32580	236.3
[M]-	488.32690	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.33363

233.1

[M+Na]+

511.31557

233.7

[M-H]-

487.31907

246.8

[M+NH4]+

506.36017

240.8

[M+K]+

527.28951

232.2

[M+H-H2O]+

471.32361

220.6

[M+HCOO]-

533.32455

260.4

[M+CH3COO]-

547.34020

268.3

[M+Na-2H]-

509.30102

228.8

[M]+

488.32580

236.3

[M]-

488.32690

236.3

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

Bd400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe