CID 15955063

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

Structural Information

Molecular Formula
C26H33N5O5
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCC(C)C)C(=O)NCC3=CC=CC=N3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C26H33N5O5/c1-16(2)12-14-31(23(33)28-15-18-9-7-8-13-27-18)24-29-20-11-10-19(17(3)21(20)22(32)35-24)30-25(34)36-26(4,5)6/h7-11,13,16H,12,14-15H2,1-6H3,(H,28,33)(H,30,34)
InChIKey
UEPXGFBTPRZMQN-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.24817 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.25545 224.6
[M+Na]+ 518.23739 228.0
[M-H]- 494.24089 231.2
[M+NH4]+ 513.28199 228.1
[M+K]+ 534.21133 227.4
[M+H-H2O]+ 478.24543 213.1
[M+HCOO]- 540.24637 241.2
[M+CH3COO]- 554.26202 252.7
[M+Na-2H]- 516.22284 226.6
[M]+ 495.24762 230.9
[M]- 495.24872 230.9
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.