CID 54687930

5-(cyclopropylmethyl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one

Structural Information

Molecular Formula
C27H30O3
SMILES
C1CC1CC2(C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O)CCCC5=CC=CC=C5
InChI
InChI=1S/C27H30O3/c28-25-24(23(22-15-16-22)21-11-5-2-6-12-21)26(29)30-27(25,18-20-13-14-20)17-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,20,22-23,28H,7,10,13-18H2
InChIKey
XHEXRYZNDMCAMG-UHFFFAOYSA-N
Compound name
5-(cyclopropylmethyl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.21948 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.22676 184.9
[M+Na]+ 425.20870 189.6
[M-H]- 401.21220 197.7
[M+NH4]+ 420.25330 186.8
[M+K]+ 441.18264 188.3
[M+H-H2O]+ 385.21674 179.0
[M+HCOO]- 447.21768 200.9
[M+CH3COO]- 461.23333 192.5
[M+Na-2H]- 423.19415 183.6
[M]+ 402.21893 189.5
[M]- 402.22003 189.5
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.