PubChemLite - N-[6-[benzenesulfonyl]amino]-5-methyl-4-oxo-4h-3,1-benzoxazin-2yl]-l-alanine,methyl ester (C25H23N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=CC=C3)C(=O)OC)NS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H23N3O6S/c1-16-19(28-35(31,32)18-11-7-4-8-12-18)13-14-20-22(16)24(30)34-25(26-20)27-21(23(29)33-2)15-17-9-5-3-6-10-17/h3-14,21,28H,15H2,1-2H3,(H,26,27)/t21-/m0/s1

InChIKey

VITPPOUWYOZKFD-NRFANRHFSA-N

Compound name

methyl (2S)-2-[[6-(benzenesulfonamido)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoate

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]+	494.13805	215.0
[M+Na]+	516.11999	220.5
[M-H]-	492.12349	224.6
[M+NH4]+	511.16459	219.1
[M+K]+	532.09393	217.3
[M+H-H2O]+	476.12803	203.9
[M+HCOO]-	538.12897	229.4
[M+CH3COO]-	552.14462	241.8
[M+Na-2H]-	514.10544	220.0
[M]+	493.13022	220.8
[M]-	493.13132	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.13805

215.0

[M+Na]+

516.11999

220.5

[M-H]-

492.12349

224.6

[M+NH4]+

511.16459

219.1

[M+K]+

532.09393

217.3

[M+H-H2O]+

476.12803

203.9

[M+HCOO]-

538.12897

229.4

[M+CH3COO]-

552.14462

241.8

[M+Na-2H]-

514.10544

220.0

[M]+

493.13022

220.8

[M]-

493.13132

220.8

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

N-[6-[benzenesulfonyl]amino]-5-methyl-4-oxo-4h-3,1-benzoxazin-2yl]-l-alanine,methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe