PubChemLite - Schembl4892996 (C32H29N5O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=CC=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(C=C5)NC(=O)OCC6=CC=CC=C6

InChI

InChI=1S/C32H29N5O3/c38-32(40-21-23-4-2-1-3-5-23)36-27-9-6-24(7-10-27)25-8-15-30-29(20-25)31(34-22-33-30)35-26-11-13-28(14-12-26)37-16-18-39-19-17-37/h1-15,20,22H,16-19,21H2,(H,36,38)(H,33,34,35)

InChIKey

FFIBKXDWOYGTQJ-UHFFFAOYSA-N

Compound name

benzyl N-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]carbamate

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]+	532.23433	226.2
[M+Na]+	554.21627	227.9
[M-H]-	530.21977	236.8
[M+NH4]+	549.26087	223.9
[M+K]+	570.19021	221.1
[M+H-H2O]+	514.22431	209.3
[M+HCOO]-	576.22525	239.1
[M+CH3COO]-	590.24090	230.1
[M+Na-2H]-	552.20172	230.2
[M]+	531.22650	221.8
[M]-	531.22760	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.23433

226.2

[M+Na]+

554.21627

227.9

[M-H]-

530.21977

236.8

[M+NH4]+

549.26087

223.9

[M+K]+

570.19021

221.1

[M+H-H2O]+

514.22431

209.3

[M+HCOO]-

576.22525

239.1

[M+CH3COO]-

590.24090

230.1

[M+Na-2H]-

552.20172

230.2

[M]+

531.22650

221.8

[M]-

531.22760

221.8

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

Schembl4892996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe