CID 124082987

(2-fluoro-4-(2-(4-methoxyphenyl)ethynyl)phenyl) 4-(6-prop-2-enoyloxyhexoxy)benzoate

Structural Information

Molecular Formula
C31H29FO6
SMILES
COC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCCCOC(=O)C=C)F
InChI
InChI=1S/C31H29FO6/c1-3-30(33)37-21-7-5-4-6-20-36-27-17-13-25(14-18-27)31(34)38-29-19-12-24(22-28(29)32)9-8-23-10-15-26(35-2)16-11-23/h3,10-19,22H,1,4-7,20-21H2,2H3
InChIKey
JXXHLPMPOYGNLP-UHFFFAOYSA-N
Compound name
[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

516.1948 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20208 228.3
[M+Na]+ 539.18402 235.2
[M-H]- 515.18752 232.1
[M+NH4]+ 534.22862 232.4
[M+K]+ 555.15796 226.9
[M+H-H2O]+ 499.19206 210.2
[M+HCOO]- 561.19300 240.9
[M+CH3COO]- 575.20865 244.4
[M+Na-2H]- 537.16947 222.9
[M]+ 516.19425 228.1
[M]- 516.19535 228.1
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