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

literature stripe

Patent stripe

patents stripe