CID 168429553

2226086-11-7

Structural Information

Molecular Formula
C30H26F2O5
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/C(COC5=CC=CC=C5)(F)F
InChI
InChI=1S/C30H26F2O5/c31-30(32,19-35-23-9-5-2-6-10-23)16-15-24-25-17-28(33)36-27(25)18-26(24)37-29(34)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-16,24-27H,17-19H2/b16-15+/t24-,25-,26-,27+/m1/s1
InChIKey
YPWLURRSSKUPIX-STPUXQIESA-N
Compound name
[(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.17484 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.18212 225.2
[M+Na]+ 527.16406 235.0
[M+NH4]+ 522.20866 229.8
[M+K]+ 543.13800 231.1
[M-H]- 503.16756 229.1
[M+Na-2H]- 525.14951 229.2
[M]+ 504.17429 227.4
[M]- 504.17539 227.4
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.