PubChemLite - Db414 (C35H45N7O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OC2=C(NC(=C2)C3=CC=C(C=C3)C(=NCCCN(C)C)N)C4=CC=C(C=C4)C(=NCCCN(C)C)N

InChI

InChI=1S/C35H45N7O/c1-25-8-18-30(19-9-25)43-32-24-31(26-10-14-28(15-11-26)34(36)38-20-6-22-41(2)3)40-33(32)27-12-16-29(17-13-27)35(37)39-21-7-23-42(4)5/h8-19,24,40H,6-7,20-23H2,1-5H3,(H2,36,38)(H2,37,39)

InChIKey

XRMLKJBORMBJQO-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-4-[5-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]-4-(4-methylphenoxy)-1H-pyrrol-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]+	580.37578	247.5
[M+Na]+	602.35772	246.6
[M-H]-	578.36122	260.7
[M+NH4]+	597.40232	250.3
[M+K]+	618.33166	242.4
[M+H-H2O]+	562.36576	233.4
[M+HCOO]-	624.36670	272.2
[M+CH3COO]-	638.38235	282.3
[M+Na-2H]-	600.34317	242.7
[M]+	579.36795	248.8
[M]-	579.36905	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.37578

247.5

[M+Na]+

602.35772

246.6

[M-H]-

578.36122

260.7

[M+NH4]+

597.40232

250.3

[M+K]+

618.33166

242.4

[M+H-H2O]+

562.36576

233.4

[M+HCOO]-

624.36670

272.2

[M+CH3COO]-

638.38235

282.3

[M+Na-2H]-

600.34317

242.7

[M]+

579.36795

248.8

[M]-

579.36905

248.8

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

Db414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe