PubChemLite - Schembl6638293 (C27H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCCC[C@H]3C(=O)NCCC4=CC=CC=N4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C27H33N5O5/c1-17-19(31-26(35)37-27(2,3)4)11-12-20-22(17)24(34)36-25(30-20)32-16-8-6-10-21(32)23(33)29-15-13-18-9-5-7-14-28-18/h5,7,9,11-12,14,21H,6,8,10,13,15-16H2,1-4H3,(H,29,33)(H,31,35)/t21-/m0/s1

InChIKey

LQERSHCUPHMPIA-NRFANRHFSA-N

Compound name

tert-butyl N-[5-methyl-4-oxo-2-[(2S)-2-(2-pyridin-2-ylethylcarbamoyl)piperidin-1-yl]-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]+	508.25545	226.1
[M+Na]+	530.23739	229.1
[M-H]-	506.24089	232.3
[M+NH4]+	525.28199	226.7
[M+K]+	546.21133	225.9
[M+H-H2O]+	490.24543	213.2
[M+HCOO]-	552.24637	237.2
[M+CH3COO]-	566.26202	248.6
[M+Na-2H]-	528.22284	227.7
[M]+	507.24762	226.8
[M]-	507.24872	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.25545

226.1

[M+Na]+

530.23739

229.1

[M-H]-

506.24089

232.3

[M+NH4]+

525.28199

226.7

[M+K]+

546.21133

225.9

[M+H-H2O]+

490.24543

213.2

[M+HCOO]-

552.24637

237.2

[M+CH3COO]-

566.26202

248.6

[M+Na-2H]-

528.22284

227.7

[M]+

507.24762

226.8

[M]-

507.24872

226.8

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

Schembl6638293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe