PubChemLite - Chembl148598 (C36H51Cl2O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O

InChI

InChI=1S/C36H51Cl2O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-47-49(45,46)48-21-18-19-28(26-22-29(35(41)42)33(39)31(37)24-26)27-23-30(36(43)44)34(40)32(38)25-27/h19,22-25,39-40H,2-18,20-21H2,1H3,(H,41,42)(H,43,44)(H,45,46)

InChIKey

ZUEPZIXKBTTZDP-UHFFFAOYSA-N

Compound name

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[hydroxy(octadecoxy)phosphoryl]oxybut-1-enyl]-3-chloro-2-hydroxybenzoic acid

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]+	745.26698	239.8
[M+Na]+	767.24892	242.3
[M-H]-	743.25242	236.5
[M+NH4]+	762.29352	242.0
[M+K]+	783.22286	239.6
[M+H-H2O]+	727.25696	231.2
[M+HCOO]-	789.25790	249.9
[M+CH3COO]-	803.27355	275.5
[M+Na-2H]-	765.23437	222.8
[M]+	744.25915	240.2
[M]-	744.26025	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.26698

239.8

[M+Na]+

767.24892

242.3

[M-H]-

743.25242

236.5

[M+NH4]+

762.29352

242.0

[M+K]+

783.22286

239.6

[M+H-H2O]+

727.25696

231.2

[M+HCOO]-

789.25790

249.9

[M+CH3COO]-

803.27355

275.5

[M+Na-2H]-

765.23437

222.8

[M]+

744.25915

240.2

[M]-

744.26025

240.2

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

Chembl148598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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