PubChemLite - (2s)-2-[[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid; pyrrolidine-1-carboxamide (C17H21N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H21N3O6/c1-8-10(20-16(24)26-17(3,4)5)6-7-11-12(8)14(23)25-15(19-11)18-9(2)13(21)22/h6-7,9H,1-5H3,(H,18,19)(H,20,24)(H,21,22)/t9-/m0/s1

InChIKey

WCYRYVIXPGYUBF-VIFPVBQESA-N

Compound name

(2S)-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]+	364.15032	183.9
[M+Na]+	386.13226	190.4
[M-H]-	362.13576	187.0
[M+NH4]+	381.17686	193.8
[M+K]+	402.10620	190.4
[M+H-H2O]+	346.14030	176.2
[M+HCOO]-	408.14124	200.9
[M+CH3COO]-	422.15689	220.5
[M+Na-2H]-	384.11771	187.5
[M]+	363.14249	188.7
[M]-	363.14359	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.15032

183.9

[M+Na]+

386.13226

190.4

[M-H]-

362.13576

187.0

[M+NH4]+

381.17686

193.8

[M+K]+

402.10620

190.4

[M+H-H2O]+

346.14030

176.2

[M+HCOO]-

408.14124

200.9

[M+CH3COO]-

422.15689

220.5

[M+Na-2H]-

384.11771

187.5

[M]+

363.14249

188.7

[M]-

363.14359

188.7

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]propanoic acid; pyrrolidine-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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