CID 131753099

(3r, 6'z)-3,4-dihydro-8-hydroxy-3-(6-pentadecenyl)-1h-2-benzopyran-1-one

Structural Information

Molecular Formula

C₂₄H₃₆O₃

SMILES

CCCCCCCC/C=C/CCCCCC1CC2=C(C(=CC=C2)O)C(=O)O1

InChI

InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-19-20-16-15-18-22(25)23(20)24(26)27-21/h9-10,15-16,18,21,25H,2-8,11-14,17,19H2,1H3/b10-9+

InChIKey

GCSUJEGOLAPNMD-MDZDMXLPSA-N

Compound name

8-hydroxy-3-[(E)-pentadec-6-enyl]-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.26645 Da
Monoisotopic Mass: 8.9
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]+	373.273726	197.3
[M+Na]+	395.255668	200.4
[M-H]-	371.259174	198.8
[M+NH4]+	390.300273	208.8
[M+K]+	411.229608	195.1
[M+H-H2O]+	355.263710	189.1
[M+HCOO]-	417.264651	212.2
[M+CH3COO]-	431.280301	219.3
[M+Na-2H]-	393.241116	196.9
[M]+	372.26590142	201.0
[M]-	372.26699858	201.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.