PubChemLite - 3-hydroxy-5-[4-(isopentyloxy)-3-methoxyphenyl]-4-(4-propoxybenzoyl)-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C31H39NO7)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CC3CCCO3)C4=CC(=C(C=C4)OCCC(C)C)OC)/O

InChI

InChI=1S/C31H39NO7/c1-5-15-37-23-11-8-21(9-12-23)29(33)27-28(32(31(35)30(27)34)19-24-7-6-16-38-24)22-10-13-25(26(18-22)36-4)39-17-14-20(2)3/h8-13,18,20,24,28,33H,5-7,14-17,19H2,1-4H3/b29-27-

InChIKey

QCSZSTIJTZFWFM-OHYPFYFLSA-N

Compound name

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

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]+	538.27992	231.6
[M+Na]+	560.26186	233.4
[M-H]-	536.26536	241.7
[M+NH4]+	555.30646	236.3
[M+K]+	576.23580	230.7
[M+H-H2O]+	520.26990	222.6
[M+HCOO]-	582.27084	244.4
[M+CH3COO]-	596.28649	248.1
[M+Na-2H]-	558.24731	220.5
[M]+	537.27209	235.7
[M]-	537.27319	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.27992

231.6

[M+Na]+

560.26186

233.4

[M-H]-

536.26536

241.7

[M+NH4]+

555.30646

236.3

[M+K]+

576.23580

230.7

[M+H-H2O]+

520.26990

222.6

[M+HCOO]-

582.27084

244.4

[M+CH3COO]-

596.28649

248.1

[M+Na-2H]-

558.24731

220.5

[M]+

537.27209

235.7

[M]-

537.27319

235.7

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

3-hydroxy-5-[4-(isopentyloxy)-3-methoxyphenyl]-4-(4-propoxybenzoyl)-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe