PubChemLite - Schembl6637101 (C30H39N5O4)

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)CCC4CCCCC4

InChI

InChI=1S/C30H39N5O4/c1-20-23(32-25(36)16-13-21-10-6-5-7-11-21)14-15-24-26(20)27(37)39-29(33-24)34-30(2,3)28(38)35(4)19-17-22-12-8-9-18-31-22/h8-9,12,14-15,18,21H,5-7,10-11,13,16-17,19H2,1-4H3,(H,32,36)(H,33,34)

InChIKey

GRSNZIOGMKFWQW-UHFFFAOYSA-N

Compound name

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

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]+	534.30751	232.5
[M+Na]+	556.28945	232.5
[M-H]-	532.29295	240.1
[M+NH4]+	551.33405	233.2
[M+K]+	572.26339	229.9
[M+H-H2O]+	516.29749	219.3
[M+HCOO]-	578.29843	245.3
[M+CH3COO]-	592.31408	260.3
[M+Na-2H]-	554.27490	233.3
[M]+	533.29968	232.5
[M]-	533.30078	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.30751

232.5

[M+Na]+

556.28945

232.5

[M-H]-

532.29295

240.1

[M+NH4]+

551.33405

233.2

[M+K]+

572.26339

229.9

[M+H-H2O]+

516.29749

219.3

[M+HCOO]-

578.29843

245.3

[M+CH3COO]-

592.31408

260.3

[M+Na-2H]-

554.27490

233.3

[M]+

533.29968

232.5

[M]-

533.30078

232.5

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

Schembl6637101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe