PubChemLite - Db355 (C28H38N6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38N6O/c1-33(2)17-7-15-31-27(29)23-11-5-9-21(19-23)25-13-14-26(35-25)22-10-6-12-24(20-22)28(30)32-16-8-18-34(3)4/h5-6,9-14,19-20H,7-8,15-18H2,1-4H3,(H2,29,31)(H2,30,32)

InChIKey

NIOBXSSSVNOGBC-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-3-[5-[3-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]furan-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]+	475.31798	227.4
[M+Na]+	497.29992	227.5
[M-H]-	473.30342	240.9
[M+NH4]+	492.34452	235.3
[M+K]+	513.27386	226.1
[M+H-H2O]+	457.30796	214.8
[M+HCOO]-	519.30890	255.0
[M+CH3COO]-	533.32455	264.2
[M+Na-2H]-	495.28537	224.4
[M]+	474.31015	229.8
[M]-	474.31125	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.31798

227.4

[M+Na]+

497.29992

227.5

[M-H]-

473.30342

240.9

[M+NH4]+

492.34452

235.3

[M+K]+

513.27386

226.1

[M+H-H2O]+

457.30796

214.8

[M+HCOO]-

519.30890

255.0

[M+CH3COO]-

533.32455

264.2

[M+Na-2H]-

495.28537

224.4

[M]+

474.31015

229.8

[M]-

474.31125

229.8

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

Db355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe