PubChemLite - Schembl6637368 (C32H37N5O4)

Structural Information

Molecular Formula

SMILES

CCCCC1=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/C32H37N5O4/c1-6-7-10-22-12-14-23(15-13-22)28(38)34-25-16-17-26-27(21(25)2)29(39)41-31(35-26)36-32(3,4)30(40)37(5)20-18-24-11-8-9-19-33-24/h8-9,11-17,19H,6-7,10,18,20H2,1-5H3,(H,34,38)(H,35,36)

InChIKey

RBLUFMNPCWDRDC-UHFFFAOYSA-N

Compound name

4-butyl-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]benzamide

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]+	556.29183	242.4
[M+Na]+	578.27377	245.2
[M-H]-	554.27727	251.3
[M+NH4]+	573.31837	242.6
[M+K]+	594.24771	241.9
[M+H-H2O]+	538.28181	228.7
[M+HCOO]-	600.28275	258.5
[M+CH3COO]-	614.29840	265.9
[M+Na-2H]-	576.25922	243.9
[M]+	555.28400	247.5
[M]-	555.28510	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.29183

242.4

[M+Na]+

578.27377

245.2

[M-H]-

554.27727

251.3

[M+NH4]+

573.31837

242.6

[M+K]+

594.24771

241.9

[M+H-H2O]+

538.28181

228.7

[M+HCOO]-

600.28275

258.5

[M+CH3COO]-

614.29840

265.9

[M+Na-2H]-

576.25922

243.9

[M]+

555.28400

247.5

[M]-

555.28510

247.5

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

Schembl6637368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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