CID 54687934

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

Structural Information

Molecular Formula
C27H32O3
SMILES
CCC(C)C1(C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O)CCCC4=CC=CC=C4
InChI
InChI=1S/C27H32O3/c1-3-19(2)27(18-10-13-20-11-6-4-7-12-20)25(28)24(26(29)30-27)23(22-16-17-22)21-14-8-5-9-15-21/h4-9,11-12,14-15,19,22-23,28H,3,10,13,16-18H2,1-2H3
InChIKey
JZSXNBNAWHQEBB-UHFFFAOYSA-N
Compound name
5-butan-2-yl-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

404.23514 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.24242 192.1
[M+Na]+ 427.22436 197.8
[M-H]- 403.22786 203.9
[M+NH4]+ 422.26896 199.7
[M+K]+ 443.19830 194.2
[M+H-H2O]+ 387.23240 184.7
[M+HCOO]- 449.23334 209.5
[M+CH3COO]- 463.24899 224.3
[M+Na-2H]- 425.20981 190.4
[M]+ 404.23459 196.4
[M]- 404.23569 196.4
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.