PubChemLite - N-isopropyl-2-[3-[3-[4-(n-isopropylcarbamimidoyl)phenoxy]propoxy]phenyl]benzofuran-5-carboxamidine (C31H36N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC=C(C=C1)OCCCOC2=CC=CC(=C2)C3=CC4=C(O3)C=CC(=C4)C(=NC(C)C)N)N

InChI

InChI=1S/C31H36N4O3/c1-20(2)34-30(32)22-9-12-26(13-10-22)36-15-6-16-37-27-8-5-7-23(18-27)29-19-25-17-24(11-14-28(25)38-29)31(33)35-21(3)4/h5,7-14,17-21H,6,15-16H2,1-4H3,(H2,32,34)(H2,33,35)

InChIKey

CELOMUKKBVZYAP-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]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]+	513.28603	233.8
[M+Na]+	535.26797	236.0
[M-H]-	511.27147	246.0
[M+NH4]+	530.31257	240.3
[M+K]+	551.24191	233.3
[M+H-H2O]+	495.27601	222.2
[M+HCOO]-	557.27695	256.8
[M+CH3COO]-	571.29260	261.1
[M+Na-2H]-	533.25342	230.8
[M]+	512.27820	238.2
[M]-	512.27930	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.28603

233.8

[M+Na]+

535.26797

236.0

[M-H]-

511.27147

246.0

[M+NH4]+

530.31257

240.3

[M+K]+

551.24191

233.3

[M+H-H2O]+

495.27601

222.2

[M+HCOO]-

557.27695

256.8

[M+CH3COO]-

571.29260

261.1

[M+Na-2H]-

533.25342

230.8

[M]+

512.27820

238.2

[M]-

512.27930

238.2

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

N-isopropyl-2-[3-[3-[4-(n-isopropylcarbamimidoyl)phenoxy]propoxy]phenyl]benzofuran-5-carboxamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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