PubChemLite - Chembl179744 (C32H32N2O5)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COC/C=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)CC4=CC(=CC(=C4)C)C

InChI

InChI=1S/C32H32N2O5/c1-4-28-29(20-25-18-22(2)17-23(3)19-25)34(32(37)33-30(28)35)21-38-16-8-9-24-12-14-27(15-13-24)39-31(36)26-10-6-5-7-11-26/h5-15,17-19H,4,16,20-21H2,1-3H3,(H,33,35,37)/b9-8+

InChIKey

VJRPIRYOSNDPIR-CMDGGOBGSA-N

Compound name

[4-[(E)-3-[[6-[(3,5-dimethylphenyl)methyl]-5-ethyl-2,4-dioxopyrimidin-1-yl]methoxy]prop-1-enyl]phenyl] benzoate

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]+	525.23842	232.9
[M+Na]+	547.22036	239.3
[M-H]-	523.22386	241.3
[M+NH4]+	542.26496	234.4
[M+K]+	563.19430	231.4
[M+H-H2O]+	507.22840	218.7
[M+HCOO]-	569.22934	249.1
[M+CH3COO]-	583.24499	246.0
[M+Na-2H]-	545.20581	229.5
[M]+	524.23059	237.2
[M]-	524.23169	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.23842

232.9

[M+Na]+

547.22036

239.3

[M-H]-

523.22386

241.3

[M+NH4]+

542.26496

234.4

[M+K]+

563.19430

231.4

[M+H-H2O]+

507.22840

218.7

[M+HCOO]-

569.22934

249.1

[M+CH3COO]-

583.24499

246.0

[M+Na-2H]-

545.20581

229.5

[M]+

524.23059

237.2

[M]-

524.23169

237.2

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

Chembl179744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe