CID 15955140

Tert-butyl n-[2-[2-benzyloxy-2-[methyl-[2-(4-pyridyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

Structural Information

Molecular Formula
C34H39N5O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCCC3(C(=O)N(C)CCC4=CC=NC=C4)OCC5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H39N5O6/c1-23-26(37-32(42)45-33(2,3)4)12-13-27-28(23)29(40)44-31(36-27)39-20-9-17-34(39,43-22-25-10-7-6-8-11-25)30(41)38(5)21-16-24-14-18-35-19-15-24/h6-8,10-15,18-19H,9,16-17,20-22H2,1-5H3,(H,37,42)
InChIKey
FSCAQWSIALLXAJ-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-methyl-2-[2-[methyl(2-pyridin-4-ylethyl)carbamoyl]-2-phenylmethoxypyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.29004 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.29732 247.4
[M+Na]+ 636.27926 249.5
[M-H]- 612.28276 258.3
[M+NH4]+ 631.32386 247.3
[M+K]+ 652.25320 248.1
[M+H-H2O]+ 596.28730 234.0
[M+HCOO]- 658.28824 260.0
[M+CH3COO]- 672.30389 267.9
[M+Na-2H]- 634.26471 247.4
[M]+ 613.28949 252.6
[M]- 613.29059 252.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.