CID 15955068

(5-methyl-4-oxo-2-{3-phenyl-1s-[(pyridin-4-ylmethyl)-carbamoyl]-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)N(CCCC3=CC=CC=C3)C(=O)NCC4=CC=NC=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C30H33N5O5/c1-20-23(34-29(38)40-30(2,3)4)12-13-24-25(20)26(36)39-28(33-24)35(18-8-11-21-9-6-5-7-10-21)27(37)32-19-22-14-16-31-17-15-22/h5-7,9-10,12-17H,8,11,18-19H2,1-4H3,(H,32,37)(H,34,38)
InChIKey
RUJMRUSJPXRFRT-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-methyl-4-oxo-2-[3-phenylpropyl(pyridin-4-ylmethylcarbamoyl)amino]-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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.25545 235.6
[M+Na]+ 566.23739 238.3
[M-H]- 542.24089 244.7
[M+NH4]+ 561.28199 236.2
[M+K]+ 582.21133 236.2
[M+H-H2O]+ 526.24543 222.0
[M+HCOO]- 588.24637 252.7
[M+CH3COO]- 602.26202 259.3
[M+Na-2H]- 564.22284 239.2
[M]+ 543.24762 240.7
[M]- 543.24872 240.7
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.