PubChemLite - Schembl6637200 (C30H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)COCC4=CC=CC=C4

InChI

InChI=1S/C30H33N5O5/c1-20-23(32-25(36)19-39-18-21-10-6-5-7-11-21)13-14-24-26(20)27(37)40-29(33-24)34-30(2,3)28(38)35(4)17-15-22-12-8-9-16-31-22/h5-14,16H,15,17-19H2,1-4H3,(H,32,36)(H,33,34)

InChIKey

KXHQHFYBRSXGRC-UHFFFAOYSA-N

Compound name

N,2-dimethyl-2-[[5-methyl-4-oxo-6-[(2-phenylmethoxyacetyl)amino]-3,1-benzoxazin-2-yl]amino]-N-(2-pyridin-2-ylethyl)propanamide

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	234.5
[M+Na]+	566.23739	236.9
[M-H]-	542.24089	243.4
[M+NH4]+	561.28199	234.8
[M+K]+	582.21133	234.8
[M+H-H2O]+	526.24543	220.8
[M+HCOO]-	588.24637	251.5
[M+CH3COO]-	602.26202	261.1
[M+Na-2H]-	564.22284	238.1
[M]+	543.24762	239.8
[M]-	543.24872	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.25545

234.5

[M+Na]+

566.23739

236.9

[M-H]-

542.24089

243.4

[M+NH4]+

561.28199

234.8

[M+K]+

582.21133

234.8

[M+H-H2O]+

526.24543

220.8

[M+HCOO]-

588.24637

251.5

[M+CH3COO]-

602.26202

261.1

[M+Na-2H]-

564.22284

238.1

[M]+

543.24762

239.8

[M]-

543.24872

239.8

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

Schembl6637200

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe