CID 15955073

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

Structural Information

Molecular Formula
C27H35N5O5
SMILES
CCCCN(C1=NC2=C(C(=C(C=C2)NC(=O)OC(C)(C)C)C)C(=O)O1)C(=O)N(C)CCC3=CC=CC=N3
InChI
InChI=1S/C27H35N5O5/c1-7-8-16-32(26(35)31(6)17-14-19-11-9-10-15-28-19)24-29-21-13-12-20(18(2)22(21)23(33)36-24)30-25(34)37-27(3,4)5/h9-13,15H,7-8,14,16-17H2,1-6H3,(H,30,34)
InChIKey
INZBILDVMDQZMS-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[butyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]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

509.26382 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.27110 229.3
[M+Na]+ 532.25304 232.7
[M-H]- 508.25654 237.0
[M+NH4]+ 527.29764 232.8
[M+K]+ 548.22698 232.6
[M+H-H2O]+ 492.26108 217.2
[M+HCOO]- 554.26202 247.0
[M+CH3COO]- 568.27767 257.6
[M+Na-2H]- 530.23849 231.1
[M]+ 509.26327 237.6
[M]- 509.26437 237.6
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.