PubChemLite - (5-methyl-2-{3-methyl-1s-[methyl-(2-pyridin-3-yl-ethyl)-carbamoyl]-butylamino}-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C28H37N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCC(C)C)C(=O)N(C)CCC3=CN=CC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C28H37N5O5/c1-18(2)12-16-33(27(36)32(7)15-13-20-9-8-14-29-17-20)25-30-22-11-10-21(19(3)23(22)24(34)37-25)31-26(35)38-28(4,5)6/h8-11,14,17-18H,12-13,15-16H2,1-7H3,(H,31,35)

InChIKey

JGBWDMPQPGWTJN-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[3-methylbutyl-[methyl(2-pyridin-3-ylethyl)carbamoyl]amino]-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]+	524.28678	232.8
[M+Na]+	546.26872	235.4
[M-H]-	522.27222	240.4
[M+NH4]+	541.31332	235.7
[M+K]+	562.24266	235.9
[M+H-H2O]+	506.27676	220.9
[M+HCOO]-	568.27770	249.2
[M+CH3COO]-	582.29335	261.3
[M+Na-2H]-	544.25417	233.2
[M]+	523.27895	240.9
[M]-	523.28005	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.28678

232.8

[M+Na]+

546.26872

235.4

[M-H]-

522.27222

240.4

[M+NH4]+

541.31332

235.7

[M+K]+

562.24266

235.9

[M+H-H2O]+

506.27676

220.9

[M+HCOO]-

568.27770

249.2

[M+CH3COO]-

582.29335

261.3

[M+Na-2H]-

544.25417

233.2

[M]+

523.27895

240.9

[M]-

523.28005

240.9

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

(5-methyl-2-{3-methyl-1s-[methyl-(2-pyridin-3-yl-ethyl)-carbamoyl]-butylamino}-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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