CID 497916

[acetoxymethyl-(4-fluorobenzoyl)oxy-dimethyl-methylene-[?]yl] 4-fluorobenzoate

Structural Information

Molecular Formula
C36H40F2O6
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)OC(=O)C5=CC=C(C=C5)F)C)OC(=O)C6=CC=C(C=C6)F)C
InChI
InChI=1S/C36H40F2O6/c1-21-18-36-19-25(21)9-14-28(36)34(3)16-15-30(43-32(40)23-5-10-26(37)11-6-23)35(4,20-42-22(2)39)29(34)17-31(36)44-33(41)24-7-12-27(38)13-8-24/h5-8,10-13,25,28-31H,1,9,14-20H2,2-4H3/t25-,28-,29?,30+,31-,34-,35+,36-/m0/s1
InChIKey
NJBUEUOFTLETTM-NWJSURDKSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-(4-fluorobenzoyl)oxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.2793 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.28658 247.6
[M+Na]+ 629.26852 250.0
[M-H]- 605.27202 253.1
[M+NH4]+ 624.31312 259.2
[M+K]+ 645.24246 244.8
[M+H-H2O]+ 589.27656 235.0
[M+HCOO]- 651.27750 249.4
[M+CH3COO]- 665.29315 262.3
[M+Na-2H]- 627.25397 239.8
[M]+ 606.27875 243.8
[M]- 606.27985 243.8
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

No patent data available for this compound.