CID 54691146

10(r/s)-propyl-3-(r/s)-cyclopropylphenylmethyl)-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

Structural Information

Molecular Formula
C24H30O3
SMILES
CCCC1CCCCCC2=C1OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C24H30O3/c1-2-9-18-12-7-4-8-13-19-22(25)21(24(26)27-23(18)19)20(17-14-15-17)16-10-5-3-6-11-16/h3,5-6,10-11,17-18,20,25H,2,4,7-9,12-15H2,1H3
InChIKey
IPOIPCHFWMMVRR-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

366.21948 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.22676 161.4
[M+Na]+ 389.20870 165.9
[M-H]- 365.21220 165.8
[M+NH4]+ 384.25330 164.8
[M+K]+ 405.18264 165.0
[M+H-H2O]+ 349.21674 156.9
[M+HCOO]- 411.21768 168.4
[M+CH3COO]- 425.23333 165.2
[M+Na-2H]- 387.19415 160.5
[M]+ 366.21893 162.0
[M]- 366.22003 162.0
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

patents stripe