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 221.5
[M+Na]+ 527.16406 225.6
[M-H]- 503.16756 232.5
[M+NH4]+ 522.20866 230.0
[M+K]+ 543.13800 220.7
[M+H-H2O]+ 487.17210 211.3
[M+HCOO]- 549.17304 235.6
[M+CH3COO]- 563.18869 238.1
[M+Na-2H]- 525.14951 216.8
[M]+ 504.17429 220.6
[M]- 504.17539 220.6
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.