PubChemLite - Chembl146902 (C31H40Cl2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H40Cl2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(21-17-24(30(36)37)28(34)26(32)19-21)22-18-25(31(38)39)29(35)27(33)20-22/h16-20,34-35H,2-15H2,1H3,(H,36,37)(H,38,39)

InChIKey

NHIVWGLARFTURY-UHFFFAOYSA-N

Compound name

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)heptadec-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]+	579.22748	235.5
[M+Na]+	601.20942	238.8
[M-H]-	577.21292	235.2
[M+NH4]+	596.25402	238.6
[M+K]+	617.18336	230.0
[M+H-H2O]+	561.21746	229.0
[M+HCOO]-	623.21840	237.9
[M+CH3COO]-	637.23405	249.2
[M+Na-2H]-	599.19487	225.5
[M]+	578.21965	244.1
[M]-	578.22075	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.22748

235.5

[M+Na]+

601.20942

238.8

[M-H]-

577.21292

235.2

[M+NH4]+

596.25402

238.6

[M+K]+

617.18336

230.0

[M+H-H2O]+

561.21746

229.0

[M+HCOO]-

623.21840

237.9

[M+CH3COO]-

637.23405

249.2

[M+Na-2H]-

599.19487

225.5

[M]+

578.21965

244.1

[M]-

578.22075

244.1

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

Chembl146902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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