PubChemLite - {2-[4r-benzyloxy-2s-(methyl-pyridin-2-ylethylcarbamoyl)-pyrrolidin-1-yl]-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester (C34H39N5O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCCC3(C(=O)N(C4=CC=CC=N4)C(C)C)OCC5=CC=CC=C5)NC(=O)OC(C)(C)C

InChI

InChI=1S/C34H39N5O6/c1-22(2)39(27-15-10-11-19-35-27)30(41)34(43-21-24-13-8-7-9-14-24)18-12-20-38(34)31-36-26-17-16-25(23(3)28(26)29(40)44-31)37-32(42)45-33(4,5)6/h7-11,13-17,19,22H,12,18,20-21H2,1-6H3,(H,37,42)

InChIKey

YYVOFYDLCJOFNI-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-4-oxo-2-[2-phenylmethoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]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]+	614.29732	246.1
[M+Na]+	636.27926	247.8
[M-H]-	612.28276	257.1
[M+NH4]+	631.32386	245.9
[M+K]+	652.25320	247.2
[M+H-H2O]+	596.28730	233.2
[M+HCOO]-	658.28824	257.8
[M+CH3COO]-	672.30389	268.8
[M+Na-2H]-	634.26471	245.3
[M]+	613.28949	250.9
[M]-	613.29059	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.29732

246.1

[M+Na]+

636.27926

247.8

[M-H]-

612.28276

257.1

[M+NH4]+

631.32386

245.9

[M+K]+

652.25320

247.2

[M+H-H2O]+

596.28730

233.2

[M+HCOO]-

658.28824

257.8

[M+CH3COO]-

672.30389

268.8

[M+Na-2H]-

634.26471

245.3

[M]+

613.28949

250.9

[M]-

613.29059

250.9

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-(methyl-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

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