CID 54691149

Chembl138135

Structural Information

Molecular Formula
C25H30O3
SMILES
C1CCC(C2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O)CC5CC5
InChI
InChI=1S/C25H30O3/c26-23-20-10-6-2-5-9-19(15-16-11-12-16)24(20)28-25(27)22(23)21(18-13-14-18)17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19,21,26H,2,5-6,9-15H2
InChIKey
YKMKIJSLYFUPHH-UHFFFAOYSA-N
Compound name
10-(cyclopropylmethyl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-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

378.21948 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22676 148.9
[M+Na]+ 401.20870 152.5
[M-H]- 377.21220 153.8
[M+NH4]+ 396.25330 149.7
[M+K]+ 417.18264 152.6
[M+H-H2O]+ 361.21674 145.4
[M+HCOO]- 423.21768 155.3
[M+CH3COO]- 437.23333 152.4
[M+Na-2H]- 399.19415 148.6
[M]+ 378.21893 150.0
[M]- 378.22003 150.0
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.