PubChemLite - 115882-68-3 (C32H45NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC1=CC=C(C=C1)C2=C(CN(C2=O)CC3=CC(=C(C(=C3)OC)OC)OC)O

InChI

InChI=1S/C32H45NO6/c1-5-6-7-8-9-10-11-12-13-14-19-39-26-17-15-25(16-18-26)30-27(34)23-33(32(30)35)22-24-20-28(36-2)31(38-4)29(21-24)37-3/h15-18,20-21,34H,5-14,19,22-23H2,1-4H3

InChIKey

MYICSMVLJUBAPG-UHFFFAOYSA-N

Compound name

4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one

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]+	540.33198	237.4
[M+Na]+	562.31392	240.9
[M-H]-	538.31742	243.4
[M+NH4]+	557.35852	242.5
[M+K]+	578.28786	235.7
[M+H-H2O]+	522.32196	226.1
[M+HCOO]-	584.32290	254.3
[M+CH3COO]-	598.33855	251.0
[M+Na-2H]-	560.29937	230.0
[M]+	539.32415	248.3
[M]-	539.32525	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.33198

237.4

[M+Na]+

562.31392

240.9

[M-H]-

538.31742

243.4

[M+NH4]+

557.35852

242.5

[M+K]+

578.28786

235.7

[M+H-H2O]+

522.32196

226.1

[M+HCOO]-

584.32290

254.3

[M+CH3COO]-

598.33855

251.0

[M+Na-2H]-

560.29937

230.0

[M]+

539.32415

248.3

[M]-

539.32525

248.3

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

115882-68-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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