CID 54691028

Chembl138205

Structural Information

Molecular Formula
C28H28FNO4
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)C5=CC=C(C=C5)F)O
InChI
InChI=1S/C28H28FNO4/c29-20-14-12-18(13-15-20)27(32)30-21-7-5-6-19(16-21)24(17-10-11-17)25-26(31)22-8-3-1-2-4-9-23(22)34-28(25)33/h5-7,12-17,24,31H,1-4,8-11H2,(H,30,32)
InChIKey
FSRFQRYFKGWZTR-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

461.20023 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.20751 170.5
[M+Na]+ 484.18945 174.5
[M-H]- 460.19295 175.4
[M+NH4]+ 479.23405 171.7
[M+K]+ 500.16339 173.4
[M+H-H2O]+ 444.19749 165.1
[M+HCOO]- 506.19843 177.1
[M+CH3COO]- 520.21408 173.4
[M+Na-2H]- 482.17490 168.9
[M]+ 461.19968 170.1
[M]- 461.20078 170.1
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.