CID 54691203

2(5h)-furanone, 3-(cyclopropylphenylmethyl)-4-hydroxy-5-(1-ethylpropyl)-

Structural Information

Molecular Formula
C21H28O3
SMILES
CCCC(CCC)C1C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C21H28O3/c1-3-8-16(9-4-2)20-19(22)18(21(23)24-20)17(15-12-13-15)14-10-6-5-7-11-14/h5-7,10-11,15-17,20,22H,3-4,8-9,12-13H2,1-2H3
InChIKey
NQLXLLXPGOBOJG-UHFFFAOYSA-N
Compound name
4-[cyclopropyl(phenyl)methyl]-2-heptan-4-yl-3-hydroxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.20386 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 174.0
[M+Na]+ 351.19308 180.4
[M-H]- 327.19658 183.2
[M+NH4]+ 346.23768 183.3
[M+K]+ 367.16702 176.6
[M+H-H2O]+ 311.20112 167.1
[M+HCOO]- 373.20206 192.2
[M+CH3COO]- 387.21771 211.7
[M+Na-2H]- 349.17853 172.2
[M]+ 328.20331 178.5
[M]- 328.20441 178.5
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.