PubChemLite - Schembl6638230 (C33H39N5O4)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC=C(C=C1)C(=O)NC2=C(C3=C(C=C2)N=C(OC3=O)NC(C)(C)C(=O)N(C)CCC4=CC=CC=N4)C

InChI

InChI=1S/C33H39N5O4/c1-6-7-8-11-23-13-15-24(16-14-23)29(39)35-26-17-18-27-28(22(26)2)30(40)42-32(36-27)37-33(3,4)31(41)38(5)21-19-25-12-9-10-20-34-25/h9-10,12-18,20H,6-8,11,19,21H2,1-5H3,(H,35,39)(H,36,37)

InChIKey

NKNJRTKAWYXIPW-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]-4-pentylbenzamide

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]+	570.30751	246.6
[M+Na]+	592.28945	248.9
[M-H]-	568.29295	255.3
[M+NH4]+	587.33405	246.3
[M+K]+	608.26339	245.5
[M+H-H2O]+	552.29749	232.7
[M+HCOO]-	614.29843	262.4
[M+CH3COO]-	628.31408	268.7
[M+Na-2H]-	590.27490	247.7
[M]+	569.29968	252.0
[M]-	569.30078	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.30751

246.6

[M+Na]+

592.28945

248.9

[M-H]-

568.29295

255.3

[M+NH4]+

587.33405

246.3

[M+K]+

608.26339

245.5

[M+H-H2O]+

552.29749

232.7

[M+HCOO]-

614.29843

262.4

[M+CH3COO]-

628.31408

268.7

[M+Na-2H]-

590.27490

247.7

[M]+

569.29968

252.0

[M]-

569.30078

252.0

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

Schembl6638230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe