PubChemLite - {2-[4r-benzyloxy-2s-(2-pyridin-2-ylethylcarbamoyl)-pyrrolidin-1-yl]-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester (C33H37N5O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCCC3(C(=O)NCCC4=CC=CC=N4)OCC5=CC=CC=C5)NC(=O)OC(C)(C)C

InChI

InChI=1S/C33H37N5O6/c1-22-25(37-31(41)44-32(2,3)4)14-15-26-27(22)28(39)43-30(36-26)38-20-10-17-33(38,42-21-23-11-6-5-7-12-23)29(40)35-19-16-24-13-8-9-18-34-24/h5-9,11-15,18H,10,16-17,19-21H2,1-4H3,(H,35,40)(H,37,41)

InChIKey

BCBPVKVGYWVRHP-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-4-oxo-2-[2-phenylmethoxy-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidin-1-yl]-3,1-benzoxazin-6-yl]carbamate

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]+	600.28168	243.7
[M+Na]+	622.26362	246.2
[M-H]-	598.26712	253.5
[M+NH4]+	617.30822	243.7
[M+K]+	638.23756	243.6
[M+H-H2O]+	582.27166	230.5
[M+HCOO]-	644.27260	256.2
[M+CH3COO]-	658.28825	262.5
[M+Na-2H]-	620.24907	244.8
[M]+	599.27385	247.5
[M]-	599.27495	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.28168

243.7

[M+Na]+

622.26362

246.2

[M-H]-

598.26712

253.5

[M+NH4]+

617.30822

243.7

[M+K]+

638.23756

243.6

[M+H-H2O]+

582.27166

230.5

[M+HCOO]-

644.27260

256.2

[M+CH3COO]-

658.28825

262.5

[M+Na-2H]-

620.24907

244.8

[M]+

599.27385

247.5

[M]-

599.27495

247.5

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

{2-[4r-benzyloxy-2s-(2-pyridin-2-ylethylcarbamoyl)-pyrrolidin-1-yl]-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe