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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.27373 197.3
[M+Na]+ 395.25567 200.4
[M-H]- 371.25917 198.8
[M+NH4]+ 390.30027 208.8
[M+K]+ 411.22961 195.1
[M+H-H2O]+ 355.26371 189.1
[M+HCOO]- 417.26465 212.2
[M+CH3COO]- 431.28030 219.3
[M+Na-2H]- 393.24112 196.9
[M]+ 372.26590 201.0
[M]- 372.26700 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.