PubChemLite - Schembl6637122 (C30H33N5O5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)NC2=C(C3=C(C=C2)N=C(OC3=O)NC(C)(C)C(=O)N(C)CCC4=CC=CC=N4)C

InChI

InChI=1S/C30H33N5O5/c1-6-39-22-12-10-20(11-13-22)26(36)32-23-14-15-24-25(19(23)2)27(37)40-29(33-24)34-30(3,4)28(38)35(5)18-16-21-9-7-8-17-31-21/h7-15,17H,6,16,18H2,1-5H3,(H,32,36)(H,33,34)

InChIKey

JDVBUXPDBITBQN-UHFFFAOYSA-N

Compound name

4-ethoxy-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide

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]+	544.25545	236.0
[M+Na]+	566.23739	239.3
[M-H]-	542.24089	245.3
[M+NH4]+	561.28199	236.6
[M+K]+	582.21133	237.3
[M+H-H2O]+	526.24543	222.4
[M+HCOO]-	588.24637	252.9
[M+CH3COO]-	602.26202	262.6
[M+Na-2H]-	564.22284	238.8
[M]+	543.24762	241.8
[M]-	543.24872	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.25545

236.0

[M+Na]+

566.23739

239.3

[M-H]-

542.24089

245.3

[M+NH4]+

561.28199

236.6

[M+K]+

582.21133

237.3

[M+H-H2O]+

526.24543

222.4

[M+HCOO]-

588.24637

252.9

[M+CH3COO]-

602.26202

262.6

[M+Na-2H]-

564.22284

238.8

[M]+

543.24762

241.8

[M]-

543.24872

241.8

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

Schembl6637122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe