CID 15955069

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

Structural Information

Molecular Formula
C30H33N5O5
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NCC(CC3=CC=CC=C3)C(=O)N(C)C4=CC=CC=N4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C30H33N5O5/c1-19-22(34-29(38)40-30(2,3)4)14-15-23-25(19)27(37)39-28(33-23)32-18-21(17-20-11-7-6-8-12-20)26(36)35(5)24-13-9-10-16-31-24/h6-16,21H,17-18H2,1-5H3,(H,32,33)(H,34,38)
InChIKey
JGTZLZJFPVMVGD-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[[2-benzyl-3-[methyl(pyridin-2-yl)amino]-3-oxopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.24817 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.25545 234.5
[M+Na]+ 566.23739 236.8
[M-H]- 542.24089 243.7
[M+NH4]+ 561.28199 234.9
[M+K]+ 582.21133 235.5
[M+H-H2O]+ 526.24543 221.2
[M+HCOO]- 588.24637 250.6
[M+CH3COO]- 602.26202 260.9
[M+Na-2H]- 564.22284 237.2
[M]+ 543.24762 239.2
[M]- 543.24872 239.2
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.