PubChemLite - Schembl6636766 (C27H35N5O4)

Structural Information

Molecular Formula

SMILES

CCC(CC)C(=O)NC1=C(C2=C(C=C1)N=C(OC2=O)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)C

InChI

InChI=1S/C27H35N5O4/c1-7-18(8-2)23(33)29-20-12-13-21-22(17(20)3)24(34)36-26(30-21)31-27(4,5)25(35)32(6)16-14-19-11-9-10-15-28-19/h9-13,15,18H,7-8,14,16H2,1-6H3,(H,29,33)(H,30,31)

InChIKey

POUWDAXUFYFFMQ-UHFFFAOYSA-N

Compound name

2-ethyl-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]butanamide

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]+	494.27618	225.9
[M+Na]+	516.25812	228.9
[M-H]-	492.26162	232.1
[M+NH4]+	511.30272	229.2
[M+K]+	532.23206	227.2
[M+H-H2O]+	476.26616	214.2
[M+HCOO]-	538.26710	241.9
[M+CH3COO]-	552.28275	255.2
[M+Na-2H]-	514.24357	227.1
[M]+	493.26835	231.3
[M]-	493.26945	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.27618

225.9

[M+Na]+

516.25812

228.9

[M-H]-

492.26162

232.1

[M+NH4]+

511.30272

229.2

[M+K]+

532.23206

227.2

[M+H-H2O]+

476.26616

214.2

[M+HCOO]-

538.26710

241.9

[M+CH3COO]-

552.28275

255.2

[M+Na-2H]-

514.24357

227.1

[M]+

493.26835

231.3

[M]-

493.26945

231.3

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

Schembl6636766

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe