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

4
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

literature stripe

Patent stripe

patents stripe