PubChemLite - Chembl4458251 (C35H57NO6)

Structural Information

Molecular Formula

SMILES

CO[C@@H](CC/C=C\CCCCC(=O)CCCCC(=O)CCCCCCCCCCO)C(=O)NCCC1=CC=C(C=C1)O

InChI

InChI=1S/C35H57NO6/c1-42-34(35(41)36-28-27-30-23-25-33(40)26-24-30)22-14-10-6-5-9-13-19-32(39)21-16-15-20-31(38)18-12-8-4-2-3-7-11-17-29-37/h6,10,23-26,34,37,40H,2-5,7-9,11-22,27-29H2,1H3,(H,36,41)/b10-6-/t34-/m0/s1

InChIKey

JSMJTPOZTBENPS-ISJOXRKBSA-N

Compound name

(Z,2S)-26-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-methoxy-11,16-dioxohexacos-5-enamide

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]+	588.42588	238.5
[M+Na]+	610.40782	246.8
[M-H]-	586.41132	231.9
[M+NH4]+	605.45242	240.8
[M+K]+	626.38176	243.0
[M+H-H2O]+	570.41586	239.2
[M+HCOO]-	632.41680	242.2
[M+CH3COO]-	646.43245	260.0
[M+Na-2H]-	608.39327	224.9
[M]+	587.41805	234.6
[M]-	587.41915	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.42588

238.5

[M+Na]+

610.40782

246.8

[M-H]-

586.41132

231.9

[M+NH4]+

605.45242

240.8

[M+K]+

626.38176

243.0

[M+H-H2O]+

570.41586

239.2

[M+HCOO]-

632.41680

242.2

[M+CH3COO]-

646.43245

260.0

[M+Na-2H]-

608.39327

224.9

[M]+

587.41805

234.6

[M]-

587.41915

234.6

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

Chembl4458251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe