PubChemLite - Schembl4891326 (C30H33N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)31-19-21-5-4-6-22(17-21)23-7-12-27-26(18-23)28(33-20-32-27)34-24-8-10-25(11-9-24)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,36)(H,32,33,34)

InChIKey

JNJHUXPOXDPKLO-UHFFFAOYSA-N

Compound name

tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]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]+	512.26561	227.1
[M+Na]+	534.24755	229.1
[M-H]-	510.25105	235.4
[M+NH4]+	529.29215	226.7
[M+K]+	550.22149	223.7
[M+H-H2O]+	494.25559	212.2
[M+HCOO]-	556.25653	238.4
[M+CH3COO]-	570.27218	231.3
[M+Na-2H]-	532.23300	230.8
[M]+	511.25778	224.5
[M]-	511.25888	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.26561

227.1

[M+Na]+

534.24755

229.1

[M-H]-

510.25105

235.4

[M+NH4]+

529.29215

226.7

[M+K]+

550.22149

223.7

[M+H-H2O]+

494.25559

212.2

[M+HCOO]-

556.25653

238.4

[M+CH3COO]-

570.27218

231.3

[M+Na-2H]-

532.23300

230.8

[M]+

511.25778

224.5

[M]-

511.25888

224.5

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

Schembl4891326

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe