CID 71424251

920299-02-1

Structural Information

Molecular Formula

C₂₂H₃₄O₃

SMILES

CCCCCCCCCCCCCC1CC2=C(C(=CC=C2)O)C(=O)O1

InChI

InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-17-18-14-13-16-20(23)21(18)22(24)25-19/h13-14,16,19,23H,2-12,15,17H2,1H3

InChIKey

GEFWCROCDVGECH-UHFFFAOYSA-N

Compound name

8-hydroxy-3-tridecyl-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 346.2508 Da
Monoisotopic Mass: 8.7
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]+	347.25808	189.4
[M+Na]+	369.24002	193.1
[M-H]-	345.24352	191.3
[M+NH4]+	364.28462	202.1
[M+K]+	385.21396	188.9
[M+H-H2O]+	329.24806	181.6
[M+HCOO]-	391.24900	204.9
[M+CH3COO]-	405.26465	214.7
[M+Na-2H]-	367.22547	190.2
[M]+	346.25025	193.3
[M]-	346.25135	193.3

Literature stripe

literature stripe

Patent stripe

patents stripe