CID 54687923

2(5h)-furanone, 3-(cyclopropylphenylmethyl)-4-hydroxy-5-propyl-5-(3-pyridinylmethyl)-

Structural Information

Molecular Formula
C23H25NO3
SMILES
CCCC1(C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O)CC4=CN=CC=C4
InChI
InChI=1S/C23H25NO3/c1-2-12-23(14-16-7-6-13-24-15-16)21(25)20(22(26)27-23)19(18-10-11-18)17-8-4-3-5-9-17/h3-9,13,15,18-19,25H,2,10-12,14H2,1H3
InChIKey
OPKWPLOJVYTICA-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-propyl-5-(pyridin-3-ylmethyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.18344 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.19072 183.6
[M+Na]+ 386.17266 191.3
[M-H]- 362.17616 194.7
[M+NH4]+ 381.21726 191.5
[M+K]+ 402.14660 187.5
[M+H-H2O]+ 346.18070 175.5
[M+HCOO]- 408.18164 202.0
[M+CH3COO]- 422.19729 193.6
[M+Na-2H]- 384.15811 184.4
[M]+ 363.18289 187.5
[M]- 363.18399 187.5
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.