CID 54691084

4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyran-2-one

Structural Information

Molecular Formula
C22H28O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C3=C(CCCCCCCC3)OC2=O)O
InChI
InChI=1S/C22H28O3/c1-2-17(16-12-8-7-9-13-16)20-21(23)18-14-10-5-3-4-6-11-15-19(18)25-22(20)24/h7-9,12-13,17,23H,2-6,10-11,14-15H2,1H3
InChIKey
MAPZYISDZVFNBP-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.20386 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21114 180.0
[M+Na]+ 363.19308 184.0
[M-H]- 339.19658 183.1
[M+NH4]+ 358.23768 189.4
[M+K]+ 379.16702 181.2
[M+H-H2O]+ 323.20112 175.0
[M+HCOO]- 385.20206 194.0
[M+CH3COO]- 399.21771 206.1
[M+Na-2H]- 361.17853 180.6
[M]+ 340.20331 174.5
[M]- 340.20441 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.