PubChemLite - 2,5-bis-[4-n-(4-oxa-isoheptyl)amidinophenyl]furan dihydrochloride (C30H40N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)OCCCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NCCCOC(C)C)N)N

InChI

InChI=1S/C30H40N4O3/c1-21(2)35-19-5-17-33-29(31)25-11-7-23(8-12-25)27-15-16-28(37-27)24-9-13-26(14-10-24)30(32)34-18-6-20-36-22(3)4/h7-16,21-22H,5-6,17-20H2,1-4H3,(H2,31,33)(H2,32,34)

InChIKey

MDIOSNPDTSMYNT-UHFFFAOYSA-N

Compound name

N'-(3-propan-2-yloxypropyl)-4-[5-[4-[N'-(3-propan-2-yloxypropyl)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]+	505.31731	234.4
[M+Na]+	527.29925	234.1
[M-H]-	503.30275	245.0
[M+NH4]+	522.34385	240.2
[M+K]+	543.27319	231.8
[M+H-H2O]+	487.30729	222.6
[M+HCOO]-	549.30823	256.9
[M+CH3COO]-	563.32388	259.5
[M+Na-2H]-	525.28470	228.7
[M]+	504.30948	237.9
[M]-	504.31058	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.31731

234.4

[M+Na]+

527.29925

234.1

[M-H]-

503.30275

245.0

[M+NH4]+

522.34385

240.2

[M+K]+

543.27319

231.8

[M+H-H2O]+

487.30729

222.6

[M+HCOO]-

549.30823

256.9

[M+CH3COO]-

563.32388

259.5

[M+Na-2H]-

525.28470

228.7

[M]+

504.30948

237.9

[M]-

504.31058

237.9

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

2,5-bis-[4-n-(4-oxa-isoheptyl)amidinophenyl]furan dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe