PubChemLite - (2s)-2-[[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)propanoic acid; piperazine-1-carboxamide (C24H27N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27N3O7/c1-13-16(27-23(31)34-24(2,3)4)10-11-17-19(13)21(30)33-22(25-17)26-18(20(28)29)12-14-6-8-15(32-5)9-7-14/h6-11,18H,12H2,1-5H3,(H,25,26)(H,27,31)(H,28,29)/t18-/m0/s1

InChIKey

DCXIWPRSHCTPLQ-SFHVURJKSA-N

Compound name

(2S)-3-(4-methoxyphenyl)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic 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]+	470.19218	212.4
[M+Na]+	492.17412	217.1
[M-H]-	468.17762	218.2
[M+NH4]+	487.21872	217.2
[M+K]+	508.14806	216.8
[M+H-H2O]+	452.18216	202.3
[M+HCOO]-	514.18310	228.2
[M+CH3COO]-	528.19875	241.2
[M+Na-2H]-	490.15957	214.6
[M]+	469.18435	218.6
[M]-	469.18545	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19218

212.4

[M+Na]+

492.17412

217.1

[M-H]-

468.17762

218.2

[M+NH4]+

487.21872

217.2

[M+K]+

508.14806

216.8

[M+H-H2O]+

452.18216

202.3

[M+HCOO]-

514.18310

228.2

[M+CH3COO]-

528.19875

241.2

[M+Na-2H]-

490.15957

214.6

[M]+

469.18435

218.6

[M]-

469.18545

218.6

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

(2s)-2-[[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)propanoic acid; piperazine-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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