CID 54693602

Chembl56140

Structural Information

Molecular Formula
C25H32O3
SMILES
C1CCCCCC2=C(CCCC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C25H32O3/c26-24-20-14-10-5-3-1-2-4-6-11-15-21(20)28-25(27)23(24)22(19-16-17-19)18-12-8-7-9-13-18/h7-9,12-13,19,22,26H,1-6,10-11,14-17H2
InChIKey
ZDSBRZZVLFUJCJ-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

380.23514 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24242 179.3
[M+Na]+ 403.22436 183.1
[M-H]- 379.22786 186.0
[M+NH4]+ 398.26896 182.3
[M+K]+ 419.19830 181.3
[M+H-H2O]+ 363.23240 174.8
[M+HCOO]- 425.23334 192.3
[M+CH3COO]- 439.24899 186.6
[M+Na-2H]- 401.20981 179.5
[M]+ 380.23459 173.9
[M]- 380.23569 173.9
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