PubChemLite - Db436 (C28H38N8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38N8/c1-35(2)19-5-16-31-26(29)22-9-7-21(8-10-22)25-15-18-33-28(34-25)24-13-11-23(12-14-24)27(30)32-17-6-20-36(3)4/h7-15,18H,5-6,16-17,19-20H2,1-4H3,(H2,29,31)(H2,30,32)

InChIKey

LTNBADQBLYSGSC-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-4-[2-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]pyrimidin-4-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]+	487.32921	224.7
[M+Na]+	509.31115	225.2
[M-H]-	485.31465	234.8
[M+NH4]+	504.35575	229.0
[M+K]+	525.28509	221.6
[M+H-H2O]+	469.31919	210.3
[M+HCOO]-	531.32013	250.0
[M+CH3COO]-	545.33578	267.0
[M+Na-2H]-	507.29660	225.1
[M]+	486.32138	225.6
[M]-	486.32248	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.32921

224.7

[M+Na]+

509.31115

225.2

[M-H]-

485.31465

234.8

[M+NH4]+

504.35575

229.0

[M+K]+

525.28509

221.6

[M+H-H2O]+

469.31919

210.3

[M+HCOO]-

531.32013

250.0

[M+CH3COO]-

545.33578

267.0

[M+Na-2H]-

507.29660

225.1

[M]+

486.32138

225.6

[M]-

486.32248

225.6

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

Db436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe