PubChemLite - Kys-05050 (C34H37N5O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC(=O)CC2C3=CC=CC=C3NC(=NCCCCCN)N2C4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C34H37N5O/c35-22-10-3-11-23-36-34-38-31-17-9-8-16-30(31)32(24-33(40)37-25-26-12-4-1-5-13-26)39(34)29-20-18-28(19-21-29)27-14-6-2-7-15-27/h1-2,4-9,12-21,32H,3,10-11,22-25,35H2,(H,36,38)(H,37,40)

InChIKey

PHOBNPDRNIKURV-UHFFFAOYSA-N

Compound name

2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]-N-benzylacetamide

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]+	532.30708	230.6
[M+Na]+	554.28902	231.0
[M-H]-	530.29252	238.1
[M+NH4]+	549.33362	231.5
[M+K]+	570.26296	221.2
[M+H-H2O]+	514.29706	215.6
[M+HCOO]-	576.29800	246.1
[M+CH3COO]-	590.31365	233.9
[M+Na-2H]-	552.27447	231.8
[M]+	531.29925	225.4
[M]-	531.30035	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.30708

230.6

[M+Na]+

554.28902

231.0

[M-H]-

530.29252

238.1

[M+NH4]+

549.33362

231.5

[M+K]+

570.26296

221.2

[M+H-H2O]+

514.29706

215.6

[M+HCOO]-

576.29800

246.1

[M+CH3COO]-

590.31365

233.9

[M+Na-2H]-

552.27447

231.8

[M]+

531.29925

225.4

[M]-

531.30035

225.4

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

Kys-05050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe