PubChemLite - 4-[4-(allyloxy)benzoyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-1,5-dihydro-2h-pyrrol-2-one (C25H27NO7)

Structural Information

Molecular Formula

SMILES

COCCCN1C(/C(=C(\C2=CC=C(C=C2)OCC=C)/O)/C(=O)C1=O)C3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C25H27NO7/c1-4-13-33-18-9-6-16(7-10-18)23(28)21-22(17-8-11-19(27)20(15-17)32-3)26(12-5-14-31-2)25(30)24(21)29/h4,6-11,15,22,27-28H,1,5,12-14H2,2-3H3/b23-21-

InChIKey

VYAMCUWPNQYAIC-LNVKXUELSA-N

Compound name

(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)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]+	454.18602	206.8
[M+Na]+	476.16796	212.5
[M-H]-	452.17146	212.7
[M+NH4]+	471.21256	214.5
[M+K]+	492.14190	207.7
[M+H-H2O]+	436.17600	197.7
[M+HCOO]-	498.17694	223.1
[M+CH3COO]-	512.19259	230.1
[M+Na-2H]-	474.15341	200.9
[M]+	453.17819	211.0
[M]-	453.17929	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18602

206.8

[M+Na]+

476.16796

212.5

[M-H]-

452.17146

212.7

[M+NH4]+

471.21256

214.5

[M+K]+

492.14190

207.7

[M+H-H2O]+

436.17600

197.7

[M+HCOO]-

498.17694

223.1

[M+CH3COO]-

512.19259

230.1

[M+Na-2H]-

474.15341

200.9

[M]+

453.17819

211.0

[M]-

453.17929

211.0

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

4-[4-(allyloxy)benzoyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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