PubChemLite - N-(5-methyl-4-oxo-4h-3,1-benzoxazin-2-yl)-n-[(phenylmethoxy)carbonyl]-l-lysine, 1,1-dimethylethyl ester (C27H33N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N=C(OC2=O)N([C@@H](CCCCN)C(=O)OC(C)(C)C)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H33N3O6/c1-18-11-10-14-20-22(18)24(32)35-25(29-20)30(26(33)34-17-19-12-6-5-7-13-19)21(15-8-9-16-28)23(31)36-27(2,3)4/h5-7,10-14,21H,8-9,15-17,28H2,1-4H3/t21-/m0/s1

InChIKey

WHDNIHIRNHNUKL-NRFANRHFSA-N

Compound name

tert-butyl (2S)-6-amino-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)-phenylmethoxycarbonylamino]hexanoate

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]+	496.24422	223.3
[M+Na]+	518.22616	226.0
[M-H]-	494.22966	230.0
[M+NH4]+	513.27076	227.7
[M+K]+	534.20010	225.7
[M+H-H2O]+	478.23420	212.2
[M+HCOO]-	540.23514	239.4
[M+CH3COO]-	554.25079	248.6
[M+Na-2H]-	516.21161	223.8
[M]+	495.23639	230.2
[M]-	495.23749	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.24422

223.3

[M+Na]+

518.22616

226.0

[M-H]-

494.22966

230.0

[M+NH4]+

513.27076

227.7

[M+K]+

534.20010

225.7

[M+H-H2O]+

478.23420

212.2

[M+HCOO]-

540.23514

239.4

[M+CH3COO]-

554.25079

248.6

[M+Na-2H]-

516.21161

223.8

[M]+

495.23639

230.2

[M]-

495.23749

230.2

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

N-(5-methyl-4-oxo-4h-3,1-benzoxazin-2-yl)-n-[(phenylmethoxy)carbonyl]-l-lysine, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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