PubChemLite - Schembl6635324 (C30H33N5O4)

Structural Information

Molecular Formula

SMILES

CCC1=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/C30H33N5O4/c1-6-20-10-12-21(13-11-20)26(36)32-23-14-15-24-25(19(23)2)27(37)39-29(33-24)34-30(3,4)28(38)35(5)18-16-22-9-7-8-17-31-22/h7-15,17H,6,16,18H2,1-5H3,(H,32,36)(H,33,34)

InChIKey

PNRAXGAYVMAIOO-UHFFFAOYSA-N

Compound name

4-ethyl-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]+	528.26051	233.9
[M+Na]+	550.24245	237.6
[M-H]-	526.24595	243.3
[M+NH4]+	545.28705	235.3
[M+K]+	566.21639	234.7
[M+H-H2O]+	510.25049	220.6
[M+HCOO]-	572.25143	250.7
[M+CH3COO]-	586.26708	260.3
[M+Na-2H]-	548.22790	236.4
[M]+	527.25268	238.4
[M]-	527.25378	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.26051

233.9

[M+Na]+

550.24245

237.6

[M-H]-

526.24595

243.3

[M+NH4]+

545.28705

235.3

[M+K]+

566.21639

234.7

[M+H-H2O]+

510.25049

220.6

[M+HCOO]-

572.25143

250.7

[M+CH3COO]-

586.26708

260.3

[M+Na-2H]-

548.22790

236.4

[M]+

527.25268

238.4

[M]-

527.25378

238.4

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

Schembl6635324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe