CID 15955054

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

Structural Information

Molecular Formula
C29H37N5O5
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCC3CCCCC3)C(=O)NCC4=CN=CC=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H37N5O5/c1-19-22(33-28(37)39-29(2,3)4)12-13-23-24(19)25(35)38-27(32-23)34(16-14-20-9-6-5-7-10-20)26(36)31-18-21-11-8-15-30-17-21/h8,11-13,15,17,20H,5-7,9-10,14,16,18H2,1-4H3,(H,31,36)(H,33,37)
InChIKey
NYXRSMARZCLYTL-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[2-cyclohexylethyl(pyridin-3-ylmethylcarbamoyl)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

535.2795 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.28678 231.2
[M+Na]+ 558.26872 231.6
[M-H]- 534.27222 239.3
[M+NH4]+ 553.31332 232.1
[M+K]+ 574.24266 230.2
[M+H-H2O]+ 518.27676 218.2
[M+HCOO]- 580.27770 244.6
[M+CH3COO]- 594.29335 257.9
[M+Na-2H]- 556.25417 232.8
[M]+ 535.27895 232.2
[M]- 535.28005 232.2
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.