PubChemLite - (2s)-2-[[5-methyl-4-oxo-6-[[2-(2-thienyl)acetyl]amino]-3,1-benzoxazin-2-yl]amino]-3-phenyl-propanoic acid; morpholine-2-carboxamide (C24H21N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CC4=CC=CS4

InChI

InChI=1S/C24H21N3O5S/c1-14-17(25-20(28)13-16-8-5-11-33-16)9-10-18-21(14)23(31)32-24(26-18)27-19(22(29)30)12-15-6-3-2-4-7-15/h2-11,19H,12-13H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t19-/m0/s1

InChIKey

FWMVQJYBVQBBFY-IBGZPJMESA-N

Compound name

(2S)-2-[[5-methyl-4-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid

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]+	464.12746	208.5
[M+Na]+	486.10940	214.6
[M-H]-	462.11290	217.8
[M+NH4]+	481.15400	215.5
[M+K]+	502.08334	210.5
[M+H-H2O]+	446.11744	199.3
[M+HCOO]-	508.11838	224.5
[M+CH3COO]-	522.13403	234.7
[M+Na-2H]-	484.09485	209.3
[M]+	463.11963	214.3
[M]-	463.12073	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12746

208.5

[M+Na]+

486.10940

214.6

[M-H]-

462.11290

217.8

[M+NH4]+

481.15400

215.5

[M+K]+

502.08334

210.5

[M+H-H2O]+

446.11744

199.3

[M+HCOO]-

508.11838

224.5

[M+CH3COO]-

522.13403

234.7

[M+Na-2H]-

484.09485

209.3

[M]+

463.11963

214.3

[M]-

463.12073

214.3

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

(2s)-2-[[5-methyl-4-oxo-6-[[2-(2-thienyl)acetyl]amino]-3,1-benzoxazin-2-yl]amino]-3-phenyl-propanoic acid; morpholine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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