CID 54691148

Schembl7348304

Structural Information

Molecular Formula
C25H32O3
SMILES
CC(C)CC1CCCCCC2=C1OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C25H32O3/c1-16(2)15-19-11-7-4-8-12-20-23(26)22(25(27)28-24(19)20)21(18-13-14-18)17-9-5-3-6-10-17/h3,5-6,9-10,16,18-19,21,26H,4,7-8,11-15H2,1-2H3
InChIKey
DOEIVDOJRIACAF-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-(2-methylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

380.23514 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24242 164.0
[M+Na]+ 403.22436 168.2
[M-H]- 379.22786 168.3
[M+NH4]+ 398.26896 167.1
[M+K]+ 419.19830 167.4
[M+H-H2O]+ 363.23240 159.5
[M+HCOO]- 425.23334 170.5
[M+CH3COO]- 439.24899 167.6
[M+Na-2H]- 401.20981 162.4
[M]+ 380.23459 164.6
[M]- 380.23569 164.6
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.