CID 56557

Lodelaben

Structural Information

Molecular Formula

C₂₅H₄₁ClO₃

SMILES

CCCCCCCCCCCCCCCCCC(C1=CC(=C(C=C1)C(=O)O)Cl)O

InChI

InChI=1S/C25H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)21-18-19-22(25(28)29)23(26)20-21/h18-20,24,27H,2-17H2,1H3,(H,28,29)

InChIKey

SYCYJNHKNPPDAT-UHFFFAOYSA-N

Compound name

2-chloro-4-(1-hydroxyoctadecyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 248
Patents: 424.2744 Da
Monoisotopic Mass: 10.1
XlogP (predicted)

Profile

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]+	425.281676	210.6
[M+Na]+	447.263618	212.5
[M-H]-	423.267124	209.0
[M+NH4]+	442.308223	220.4
[M+K]+	463.237558	205.0
[M+H-H2O]+	407.271660	203.5
[M+HCOO]-	469.272601	221.1
[M+CH3COO]-	483.288251	226.6
[M+Na-2H]-	445.249066	205.1
[M]+	424.27385142	217.8
[M]-	424.27494858	217.8

Literature stripe

literature stripe

Patent stripe

patents stripe