CID 54691157

Chembl137841

Structural Information

Molecular Formula
C25H31NO4
SMILES
CCCC(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O
InChI
InChI=1S/C25H31NO4/c1-2-8-21(27)26-18-10-7-9-17(15-18)22(16-13-14-16)23-24(28)19-11-5-3-4-6-12-20(19)30-25(23)29/h7,9-10,15-16,22,28H,2-6,8,11-14H2,1H3,(H,26,27)
InChIKey
HSTMXQZXKCTWOS-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

409.2253 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.23258 166.4
[M+Na]+ 432.21452 170.3
[M-H]- 408.21802 170.7
[M+NH4]+ 427.25912 168.9
[M+K]+ 448.18846 169.5
[M+H-H2O]+ 392.22256 161.9
[M+HCOO]- 454.22350 173.5
[M+CH3COO]- 468.23915 241.7
[M+Na-2H]- 430.19997 165.1
[M]+ 409.22475 167.1
[M]- 409.22585 167.1
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.