PubChemLite - Cyclopentanecarboxylic acid (5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide (C27H33N5O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4CCCC4

InChI

InChI=1S/C27H33N5O4/c1-17-20(29-23(33)18-9-5-6-10-18)12-13-21-22(17)24(34)36-26(30-21)31-27(2,3)25(35)32(4)16-14-19-11-7-8-15-28-19/h7-8,11-13,15,18H,5-6,9-10,14,16H2,1-4H3,(H,29,33)(H,30,31)

InChIKey

DSYHXSQCGJWMGX-UHFFFAOYSA-N

Compound name

N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]cyclopentanecarboxamide

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]+	492.26055	219.8
[M+Na]+	514.24249	221.9
[M-H]-	490.24599	229.1
[M+NH4]+	509.28709	224.5
[M+K]+	530.21643	219.8
[M+H-H2O]+	474.25053	208.6
[M+HCOO]-	536.25147	236.1
[M+CH3COO]-	550.26712	250.9
[M+Na-2H]-	512.22794	220.4
[M]+	491.25272	221.3
[M]-	491.25382	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.26055

219.8

[M+Na]+

514.24249

221.9

[M-H]-

490.24599

229.1

[M+NH4]+

509.28709

224.5

[M+K]+

530.21643

219.8

[M+H-H2O]+

474.25053

208.6

[M+HCOO]-

536.25147

236.1

[M+CH3COO]-

550.26712

250.9

[M+Na-2H]-

512.22794

220.4

[M]+

491.25272

221.3

[M]-

491.25382

221.3

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

Cyclopentanecarboxylic acid (5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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