PubChemLite - 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-isopropoxy-3-methylbenzoyl)-1-(3-methoxypropyl)-1,5-dihydro-2h-pyrrol-2-one (C25H29NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C/2\C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)/O)OC(C)C

InChI

InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3/b23-21-

InChIKey

XJETUKXZMGLIOC-LNVKXUELSA-N

Compound name

(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-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]+	440.20678	205.2
[M+Na]+	462.18872	210.7
[M-H]-	438.19222	211.3
[M+NH4]+	457.23332	213.7
[M+K]+	478.16266	206.3
[M+H-H2O]+	422.19676	196.6
[M+HCOO]-	484.19770	220.3
[M+CH3COO]-	498.21335	229.4
[M+Na-2H]-	460.17417	198.0
[M]+	439.19895	208.2
[M]-	439.20005	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20678

205.2

[M+Na]+

462.18872

210.7

[M-H]-

438.19222

211.3

[M+NH4]+

457.23332

213.7

[M+K]+

478.16266

206.3

[M+H-H2O]+

422.19676

196.6

[M+HCOO]-

484.19770

220.3

[M+CH3COO]-

498.21335

229.4

[M+Na-2H]-

460.17417

198.0

[M]+

439.19895

208.2

[M]-

439.20005

208.2

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-hydroxyphenyl)-4-(4-isopropoxy-3-methylbenzoyl)-1-(3-methoxypropyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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