PubChemLite - Schembl5031478 (C32H38N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)C3=CC4=C(O3)C=CC(=C4)C(=NC(C)C)N)N

InChI

InChI=1S/C32H38N4O3/c1-21(2)35-31(33)24-9-14-28(15-10-24)38-18-6-5-17-37-27-12-7-23(8-13-27)30-20-26-19-25(11-16-29(26)39-30)32(34)36-22(3)4/h7-16,19-22H,5-6,17-18H2,1-4H3,(H2,33,35)(H2,34,36)

InChIKey

VPFLHVWEQQZNLF-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]phenyl]-1-benzofuran-5-carboximidamide

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]+	527.30168	238.2
[M+Na]+	549.28362	239.9
[M-H]-	525.28712	250.2
[M+NH4]+	544.32822	244.1
[M+K]+	565.25756	237.0
[M+H-H2O]+	509.29166	226.4
[M+HCOO]-	571.29260	260.8
[M+CH3COO]-	585.30825	263.9
[M+Na-2H]-	547.26907	234.7
[M]+	526.29385	242.8
[M]-	526.29495	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.30168

238.2

[M+Na]+

549.28362

239.9

[M-H]-

525.28712

250.2

[M+NH4]+

544.32822

244.1

[M+K]+

565.25756

237.0

[M+H-H2O]+

509.29166

226.4

[M+HCOO]-

571.29260

260.8

[M+CH3COO]-

585.30825

263.9

[M+Na-2H]-

547.26907

234.7

[M]+

526.29385

242.8

[M]-

526.29495

242.8

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

Schembl5031478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe