PubChemLite - Db316 (C28H38N6S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN=C(C1=CC=C(C=C1)C2=CC=C(S2)C3=CC=C(C=C3)C(=NCCCN(C)C)N)N

InChI

InChI=1S/C28H38N6S/c1-33(2)19-5-17-31-27(29)23-11-7-21(8-12-23)25-15-16-26(35-25)22-9-13-24(14-10-22)28(30)32-18-6-20-34(3)4/h7-16H,5-6,17-20H2,1-4H3,(H2,29,31)(H2,30,32)

InChIKey

WBHLXHYFURNIOV-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-4-[5-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]thiophen-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]+	491.29515	225.2
[M+Na]+	513.27709	225.6
[M-H]-	489.28059	237.7
[M+NH4]+	508.32169	234.5
[M+K]+	529.25103	221.6
[M+H-H2O]+	473.28513	213.0
[M+HCOO]-	535.28607	248.3
[M+CH3COO]-	549.30172	264.8
[M+Na-2H]-	511.26254	221.0
[M]+	490.28732	228.1
[M]-	490.28842	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.29515

225.2

[M+Na]+

513.27709

225.6

[M-H]-

489.28059

237.7

[M+NH4]+

508.32169

234.5

[M+K]+

529.25103

221.6

[M+H-H2O]+

473.28513

213.0

[M+HCOO]-

535.28607

248.3

[M+CH3COO]-

549.30172

264.8

[M+Na-2H]-

511.26254

221.0

[M]+

490.28732

228.1

[M]-

490.28842

228.1

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

Db316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe