PubChemLite - Schembl6634354 (C26H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CN=CC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C26H33N5O5/c1-16-18(29-24(34)36-25(2,3)4)10-11-19-20(16)21(32)35-23(28-19)30-26(5,6)22(33)31(7)14-12-17-9-8-13-27-15-17/h8-11,13,15H,12,14H2,1-7H3,(H,28,30)(H,29,34)

InChIKey

VJVVIJMRXXDOJK-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-3-ylethyl)amino]-1-oxopropan-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]+	496.25545	223.7
[M+Na]+	518.23739	227.6
[M-H]-	494.24089	230.5
[M+NH4]+	513.28199	227.2
[M+K]+	534.21133	227.2
[M+H-H2O]+	478.24543	212.7
[M+HCOO]-	540.24637	239.7
[M+CH3COO]-	554.26202	252.9
[M+Na-2H]-	516.22284	228.2
[M]+	495.24762	230.1
[M]-	495.24872	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.25545

223.7

[M+Na]+

518.23739

227.6

[M-H]-

494.24089

230.5

[M+NH4]+

513.28199

227.2

[M+K]+

534.21133

227.2

[M+H-H2O]+

478.24543

212.7

[M+HCOO]-

540.24637

239.7

[M+CH3COO]-

554.26202

252.9

[M+Na-2H]-

516.22284

228.2

[M]+

495.24762

230.1

[M]-

495.24872

230.1

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

Schembl6634354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe