CID 15955135

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

Structural Information

Molecular Formula
C32H35N5O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCCC3(C(=O)NCC4=CC=NC=C4)OCC5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H35N5O6/c1-21-24(36-30(40)43-31(2,3)4)11-12-25-26(21)27(38)42-29(35-25)37-18-8-15-32(37,41-20-23-9-6-5-7-10-23)28(39)34-19-22-13-16-33-17-14-22/h5-7,9-14,16-17H,8,15,18-20H2,1-4H3,(H,34,39)(H,36,40)
InChIKey
DJIJPBUIGIOQAI-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-methyl-4-oxo-2-[2-phenylmethoxy-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,1-benzoxazin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.2587 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.26598 239.8
[M+Na]+ 608.24792 242.7
[M-H]- 584.25142 249.7
[M+NH4]+ 603.29252 240.3
[M+K]+ 624.22186 240.3
[M+H-H2O]+ 568.25596 226.7
[M+HCOO]- 630.25690 252.6
[M+CH3COO]- 644.27255 259.7
[M+Na-2H]- 606.23337 241.3
[M]+ 585.25815 243.3
[M]- 585.25925 243.3
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.