PubChemLite - Schembl6640855 (C25H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)NCCC3=CC=CC=N3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C25H31N5O5/c1-15-17(29-23(33)35-24(2,3)4)10-11-18-19(15)20(31)34-22(28-18)30-25(5,6)21(32)27-14-12-16-9-7-8-13-26-16/h7-11,13H,12,14H2,1-6H3,(H,27,32)(H,28,30)(H,29,33)

InChIKey

USGNJQCVZSPLKH-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[2-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]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]+	482.23978	220.0
[M+Na]+	504.22172	224.3
[M-H]-	480.22522	225.6
[M+NH4]+	499.26632	223.6
[M+K]+	520.19566	222.6
[M+H-H2O]+	464.22976	209.2
[M+HCOO]-	526.23070	235.8
[M+CH3COO]-	540.24635	247.1
[M+Na-2H]-	502.20717	225.6
[M]+	481.23195	224.9
[M]-	481.23305	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23978

220.0

[M+Na]+

504.22172

224.3

[M-H]-

480.22522

225.6

[M+NH4]+

499.26632

223.6

[M+K]+

520.19566

222.6

[M+H-H2O]+

464.22976

209.2

[M+HCOO]-

526.23070

235.8

[M+CH3COO]-

540.24635

247.1

[M+Na-2H]-

502.20717

225.6

[M]+

481.23195

224.9

[M]-

481.23305

224.9

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

Schembl6640855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe