CID 15955106

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

Structural Information

Molecular Formula
C31H35N5O5
SMILES
CCN(C1=CC=CC=N1)C(=O)C(CN(C)C2=NC3=C(C(=C(C=C3)NC(=O)OC(C)(C)C)C)C(=O)O2)C4=CC=CC=C4
InChI
InChI=1S/C31H35N5O5/c1-7-36(25-15-11-12-18-32-25)27(37)22(21-13-9-8-10-14-21)19-35(6)29-33-24-17-16-23(20(2)26(24)28(38)40-29)34-30(39)41-31(3,4)5/h8-18,22H,7,19H2,1-6H3,(H,34,39)
InChIKey
LQSAJUXQDJNDDW-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[[3-[ethyl(pyridin-2-yl)amino]-3-oxo-2-phenylpropyl]-methylamino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.2638 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.27108 238.4
[M+Na]+ 580.25302 240.4
[M-H]- 556.25652 248.7
[M+NH4]+ 575.29762 238.8
[M+K]+ 596.22696 240.2
[M+H-H2O]+ 540.26106 224.9
[M+HCOO]- 602.26200 254.6
[M+CH3COO]- 616.27765 266.5
[M+Na-2H]- 578.23847 240.0
[M]+ 557.26325 244.6
[M]- 557.26435 244.6
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.