PubChemLite - Chembl347774 (C45H68Cl2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O

InChI

InChI=1S/C45H68Cl2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-37(35-31-38(44(50)51)42(48)40(46)33-35)36-32-39(45(52)53)43(49)41(47)34-36/h30-34,48-49H,2-29H2,1H3,(H,50,51)(H,52,53)

InChIKey

CYXLMWJYFWHNHH-UHFFFAOYSA-N

Compound name

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)hentriacont-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]+	775.44658	292.0
[M+Na]+	797.42852	289.0
[M-H]-	773.43202	249.3
[M+NH4]+	792.47312	259.2
[M+K]+	813.40246	277.9
[M+H-H2O]+	757.43656	282.9
[M+HCOO]-	819.43750	266.6
[M+CH3COO]-	833.45315	286.7
[M+Na-2H]-	795.41397	275.6
[M]+	774.43875	260.3
[M]-	774.43985	260.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.44658

292.0

[M+Na]+

797.42852

289.0

[M-H]-

773.43202

249.3

[M+NH4]+

792.47312

259.2

[M+K]+

813.40246

277.9

[M+H-H2O]+

757.43656

282.9

[M+HCOO]-

819.43750

266.6

[M+CH3COO]-

833.45315

286.7

[M+Na-2H]-

795.41397

275.6

[M]+

774.43875

260.3

[M]-

774.43985

260.3

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

Chembl347774

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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