CID 54691147

Schembl7357389

Structural Information

Molecular Formula
C25H32O3
SMILES
CCCCC1CCCCCC2=C1OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C25H32O3/c1-2-3-10-19-13-8-5-9-14-20-23(26)22(25(27)28-24(19)20)21(18-15-16-18)17-11-6-4-7-12-17/h4,6-7,11-12,18-19,21,26H,2-3,5,8-10,13-16H2,1H3
InChIKey
WTFLAKIPIISYRZ-UHFFFAOYSA-N
Compound name
10-butyl-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

3
Patents

380.23514 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24242 163.5
[M+Na]+ 403.22436 167.8
[M-H]- 379.22786 167.8
[M+NH4]+ 398.26896 166.6
[M+K]+ 419.19830 166.8
[M+H-H2O]+ 363.23240 158.9
[M+HCOO]- 425.23334 170.4
[M+CH3COO]- 439.24899 167.1
[M+Na-2H]- 401.20981 162.4
[M]+ 380.23459 164.3
[M]- 380.23569 164.3
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.