PubChemLite - (2-{2-cyclohexyl-1s-[(pyridin-4-ylmethyl)-carbamoyl]-ethylamino}-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C29H37N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCC3CCCCC3)C(=O)NCC4=CC=NC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C29H37N5O5/c1-19-22(33-28(37)39-29(2,3)4)10-11-23-24(19)25(35)38-27(32-23)34(17-14-20-8-6-5-7-9-20)26(36)31-18-21-12-15-30-16-13-21/h10-13,15-16,20H,5-9,14,17-18H2,1-4H3,(H,31,36)(H,33,37)

InChIKey

ZAZBXXCDDSYGSL-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[2-cyclohexylethyl(pyridin-4-ylmethylcarbamoyl)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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

(2-{2-cyclohexyl-1s-[(pyridin-4-ylmethyl)-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

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