PubChemLite - A132 (C28H39N7)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN=C(C1=CC=C(C=C1)C2=CC=C(N2)C3=CC=C(C=C3)C(=NCCCN(C)C)N)N

InChI

InChI=1S/C28H39N7/c1-34(2)19-5-17-31-27(29)23-11-7-21(8-12-23)25-15-16-26(33-25)22-9-13-24(14-10-22)28(30)32-18-6-20-35(3)4/h7-16,33H,5-6,17-20H2,1-4H3,(H2,29,31)(H2,30,32)

InChIKey

OSZDULIHJPEMNU-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-4-[5-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]-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]+	474.33398	221.1
[M+Na]+	496.31592	220.7
[M-H]-	472.31942	231.5
[M+NH4]+	491.36052	228.5
[M+K]+	512.28986	217.1
[M+H-H2O]+	456.32396	208.3
[M+HCOO]-	518.32490	247.1
[M+CH3COO]-	532.34055	262.1
[M+Na-2H]-	494.30137	218.2
[M]+	473.32615	220.5
[M]-	473.32725	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.33398

221.1

[M+Na]+

496.31592

220.7

[M-H]-

472.31942

231.5

[M+NH4]+

491.36052

228.5

[M+K]+

512.28986

217.1

[M+H-H2O]+

456.32396

208.3

[M+HCOO]-

518.32490

247.1

[M+CH3COO]-

532.34055

262.1

[M+Na-2H]-

494.30137

218.2

[M]+

473.32615

220.5

[M]-

473.32725

220.5

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

A132

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe