PubChemLite - Db 340 (C29H38N8O)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=NC4=C(N3)C=C(C=C4)C(=NCCCN(C)C)N)N

InChI

InChI=1S/C29H38N8O/c1-36(2)17-5-15-32-27(30)21-9-7-20(8-10-21)25-13-14-26(38-25)29-34-23-12-11-22(19-24(23)35-29)28(31)33-16-6-18-37(3)4/h7-14,19H,5-6,15-18H2,1-4H3,(H2,30,32)(H2,31,33)(H,34,35)

InChIKey

YWIIYARXKNEYNQ-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-2-[5-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide

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]+	515.32411	229.7
[M+Na]+	537.30605	231.5
[M-H]-	513.30955	241.9
[M+NH4]+	532.35065	235.8
[M+K]+	553.27999	228.9
[M+H-H2O]+	497.31409	217.4
[M+HCOO]-	559.31503	255.1
[M+CH3COO]-	573.33068	268.1
[M+Na-2H]-	535.29150	228.1
[M]+	514.31628	233.5
[M]-	514.31738	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.32411

229.7

[M+Na]+

537.30605

231.5

[M-H]-

513.30955

241.9

[M+NH4]+

532.35065

235.8

[M+K]+

553.27999

228.9

[M+H-H2O]+

497.31409

217.4

[M+HCOO]-

559.31503

255.1

[M+CH3COO]-

573.33068

268.1

[M+Na-2H]-

535.29150

228.1

[M]+

514.31628

233.5

[M]-

514.31738

233.5

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

Db 340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe