PubChemLite - Schembl5028073 (C31H36N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H36N4O3/c1-20(2)34-30(32)23-8-13-27(14-9-23)37-17-5-16-36-26-11-6-22(7-12-26)29-19-25-18-24(10-15-28(25)38-29)31(33)35-21(3)4/h6-15,18-21H,5,16-17H2,1-4H3,(H2,32,34)(H2,33,35)

InChIKey

JHVRMKQSDSDDEK-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[4-[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.

Schembl5028073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe