PubChemLite - (2-{2-cyclohexyl-1s-[methyl-(2-pyridin-4-yl-ethyl)-carbamoyl]-ethylamino}-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C31H41N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCC3CCCCC3)C(=O)N(C)CCC4=CC=NC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C31H41N5O5/c1-21-24(34-29(38)41-31(2,3)4)11-12-25-26(21)27(37)40-28(33-25)36(20-16-22-9-7-6-8-10-22)30(39)35(5)19-15-23-13-17-32-18-14-23/h11-14,17-18,22H,6-10,15-16,19-20H2,1-5H3,(H,34,38)

InChIKey

HCMCNZZYTMREMB-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[2-cyclohexylethyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	564.31808	239.5
[M+Na]+	586.30002	239.1
[M-H]-	562.30352	248.5
[M+NH4]+	581.34462	239.7
[M+K]+	602.27396	238.7
[M+H-H2O]+	546.30806	226.1
[M+HCOO]-	608.30900	252.7
[M+CH3COO]-	622.32465	266.4
[M+Na-2H]-	584.28547	239.5
[M]+	563.31025	242.2
[M]-	563.31135	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.31808

239.5

[M+Na]+

586.30002

239.1

[M-H]-

562.30352

248.5

[M+NH4]+

581.34462

239.7

[M+K]+

602.27396

238.7

[M+H-H2O]+

546.30806

226.1

[M+HCOO]-

608.30900

252.7

[M+CH3COO]-

622.32465

266.4

[M+Na-2H]-

584.28547

239.5

[M]+

563.31025

242.2

[M]-

563.31135

242.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe