PubChemLite - {2-[2-cyclohexyl-1s-(2-pyridin-2-ylethylcarbamoyl)-ethylamino]-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester (C30H39N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCC3CCCCC3)C(=O)NCCC4=CC=CC=N4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C30H39N5O5/c1-20-23(34-29(38)40-30(2,3)4)13-14-24-25(20)26(36)39-28(33-24)35(19-16-21-10-6-5-7-11-21)27(37)32-18-15-22-12-8-9-17-31-22/h8-9,12-14,17,21H,5-7,10-11,15-16,18-19H2,1-4H3,(H,32,37)(H,34,38)

InChIKey

PCFCFRQUTJMULU-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[2-cyclohexylethyl(2-pyridin-2-ylethylcarbamoyl)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]+	550.30238	235.4
[M+Na]+	572.28432	235.3
[M-H]-	548.28782	243.2
[M+NH4]+	567.32892	235.6
[M+K]+	588.25826	233.7
[M+H-H2O]+	532.29236	222.2
[M+HCOO]-	594.29330	248.4
[M+CH3COO]-	608.30895	260.7
[M+Na-2H]-	570.26977	236.5
[M]+	549.29455	236.6
[M]-	549.29565	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.30238

235.4

[M+Na]+

572.28432

235.3

[M-H]-

548.28782

243.2

[M+NH4]+

567.32892

235.6

[M+K]+

588.25826

233.7

[M+H-H2O]+

532.29236

222.2

[M+HCOO]-

594.29330

248.4

[M+CH3COO]-

608.30895

260.7

[M+Na-2H]-

570.26977

236.5

[M]+

549.29455

236.6

[M]-

549.29565

236.6

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-(2-pyridin-2-ylethylcarbamoyl)-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