PubChemLite - Schembl7840217 (C21H24N4O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(C3=CSC=N3)[C@@H](C)C(=O)OC)NC(=O)OC(C)(C)C

InChI

InChI=1S/C21H24N4O6S/c1-11-13(24-20(28)31-21(3,4)5)7-8-14-16(11)18(27)30-19(23-14)25(12(2)17(26)29-6)15-9-32-10-22-15/h7-10,12H,1-6H3,(H,24,28)/t12-/m0/s1

InChIKey

FEQIZVQBDDPZKW-LBPRGKRZSA-N

Compound name

methyl (2S)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]-(1,3-thiazol-4-yl)amino]propanoate

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]+	461.14894	209.2
[M+Na]+	483.13088	216.0
[M-H]-	459.13438	217.4
[M+NH4]+	478.17548	217.1
[M+K]+	499.10482	216.0
[M+H-H2O]+	443.13892	200.7
[M+HCOO]-	505.13986	224.2
[M+CH3COO]-	519.15551	238.2
[M+Na-2H]-	481.11633	210.4
[M]+	460.14111	220.6
[M]-	460.14221	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14894

209.2

[M+Na]+

483.13088

216.0

[M-H]-

459.13438

217.4

[M+NH4]+

478.17548

217.1

[M+K]+

499.10482

216.0

[M+H-H2O]+

443.13892

200.7

[M+HCOO]-

505.13986

224.2

[M+CH3COO]-

519.15551

238.2

[M+Na-2H]-

481.11633

210.4

[M]+

460.14111

220.6

[M]-

460.14221

220.6

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

Schembl7840217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe