PubChemLite - Schembl6634507 (C31H35N5O4)

Structural Information

Molecular Formula

SMILES

CCCC1=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/C31H35N5O4/c1-6-9-21-11-13-22(14-12-21)27(37)33-24-15-16-25-26(20(24)2)28(38)40-30(34-25)35-31(3,4)29(39)36(5)19-17-23-10-7-8-18-32-23/h7-8,10-16,18H,6,9,17,19H2,1-5H3,(H,33,37)(H,34,35)

InChIKey

SPIWYYLRUXKYTK-UHFFFAOYSA-N

Compound name

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]-4-propylbenzamide

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]+	542.27618	238.2
[M+Na]+	564.25812	241.4
[M-H]-	540.26162	247.3
[M+NH4]+	559.30272	239.0
[M+K]+	580.23206	238.3
[M+H-H2O]+	524.26616	224.7
[M+HCOO]-	586.26710	254.6
[M+CH3COO]-	600.28275	263.1
[M+Na-2H]-	562.24357	240.2
[M]+	541.26835	243.0
[M]-	541.26945	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.27618

238.2

[M+Na]+

564.25812

241.4

[M-H]-

540.26162

247.3

[M+NH4]+

559.30272

239.0

[M+K]+

580.23206

238.3

[M+H-H2O]+

524.26616

224.7

[M+HCOO]-

586.26710

254.6

[M+CH3COO]-

600.28275

263.1

[M+Na-2H]-

562.24357

240.2

[M]+

541.26835

243.0

[M]-

541.26945

243.0

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

Schembl6634507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe