PubChemLite - Db515 (C28H38N6O)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN=C(C1=CC=C(C=C1)C2=CC(=CO2)C3=CC=C(C=C3)C(=NCCCN(C)C)N)N

InChI

InChI=1S/C28H38N6O/c1-33(2)17-5-15-31-27(29)23-11-7-21(8-12-23)25-19-26(35-20-25)22-9-13-24(14-10-22)28(30)32-16-6-18-34(3)4/h7-14,19-20H,5-6,15-18H2,1-4H3,(H2,29,31)(H2,30,32)

InChIKey

BTUBGHLMQZUREC-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-4-[4-[4-[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.

Db515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe