PubChemLite - Nsc631724 (C33H44Cl2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H44Cl2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(23-19-26(32(36)37)30(40-2)28(34)21-23)24-20-27(33(38)39)31(41-3)29(35)22-24/h18-22H,4-17H2,1-3H3,(H,36,37)(H,38,39)

InChIKey

SHPWEIVBQUSEFG-UHFFFAOYSA-N

Compound name

5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)heptadec-1-enyl]-3-chloro-2-methoxybenzoic 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]+	607.25874	244.9
[M+Na]+	629.24068	248.2
[M-H]-	605.24418	246.8
[M+NH4]+	624.28528	248.2
[M+K]+	645.21462	240.3
[M+H-H2O]+	589.24872	237.2
[M+HCOO]-	651.24966	249.5
[M+CH3COO]-	665.26531	258.7
[M+Na-2H]-	627.22613	234.6
[M]+	606.25091	257.7
[M]-	606.25201	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.25874

244.9

[M+Na]+

629.24068

248.2

[M-H]-

605.24418

246.8

[M+NH4]+

624.28528

248.2

[M+K]+

645.21462

240.3

[M+H-H2O]+

589.24872

237.2

[M+HCOO]-

651.24966

249.5

[M+CH3COO]-

665.26531

258.7

[M+Na-2H]-

627.22613

234.6

[M]+

606.25091

257.7

[M]-

606.25201

257.7

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

Nsc631724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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