PubChemLite - N-[6-[[(2-thienylmethyl)carbonyl]amino]-5-methyl-4-oxo-4h-3,1-benzoxazin-2-yl]-l-phenylalanine, methyl ester (C25H23N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23N3O5S/c1-15-18(26-21(29)14-17-9-6-12-34-17)10-11-19-22(15)24(31)33-25(27-19)28-20(23(30)32-2)13-16-7-4-3-5-8-16/h3-12,20H,13-14H2,1-2H3,(H,26,29)(H,27,28)/t20-/m0/s1

InChIKey

BLPVMGNBRUEHDF-FQEVSTJZSA-N

Compound name

methyl (2S)-2-[[5-methyl-4-oxo-6-[(2-thiophen-2-ylacetyl)amino]-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]+	478.14311	214.1
[M+Na]+	500.12505	220.3
[M-H]-	476.12855	224.6
[M+NH4]+	495.16965	221.2
[M+K]+	516.09899	216.7
[M+H-H2O]+	460.13309	204.4
[M+HCOO]-	522.13403	231.2
[M+CH3COO]-	536.14968	238.9
[M+Na-2H]-	498.11050	214.6
[M]+	477.13528	221.7
[M]-	477.13638	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14311

214.1

[M+Na]+

500.12505

220.3

[M-H]-

476.12855

224.6

[M+NH4]+

495.16965

221.2

[M+K]+

516.09899

216.7

[M+H-H2O]+

460.13309

204.4

[M+HCOO]-

522.13403

231.2

[M+CH3COO]-

536.14968

238.9

[M+Na-2H]-

498.11050

214.6

[M]+

477.13528

221.7

[M]-

477.13638

221.7

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

N-[6-[[(2-thienylmethyl)carbonyl]amino]-5-methyl-4-oxo-4h-3,1-benzoxazin-2-yl]-l-phenylalanine, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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