CID 118640087

2dxf3t

Structural Information

Molecular Formula
C29H31FO2
SMILES
CCCC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=C(C=C3)C45CCC(CO4)(CO5)CC)F
InChI
InChI=1S/C29H31FO2/c1-3-5-21-6-8-22(9-7-21)24-12-15-26(27(30)18-24)23-10-13-25(14-11-23)29-17-16-28(4-2,19-31-29)20-32-29/h6-15,18H,3-5,16-17,19-20H2,1-2H3
InChIKey
ZYEVCDVNJSHIRC-UHFFFAOYSA-N
Compound name
4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

430.2308 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.23808 205.3
[M+Na]+ 453.22002 209.7
[M-H]- 429.22352 210.5
[M+NH4]+ 448.26462 219.7
[M+K]+ 469.19396 205.3
[M+H-H2O]+ 413.22806 190.9
[M+HCOO]- 475.22900 211.7
[M+CH3COO]- 489.24465 211.8
[M+Na-2H]- 451.20547 211.6
[M]+ 430.23025 207.1
[M]- 430.23135 207.1
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

patents stripe