CID 57879914

879506-02-2

Structural Information

Molecular Formula
C31H29ClO6
SMILES
COC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCCCOC(=O)C=C)Cl
InChI
InChI=1S/C31H29ClO6/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
HRUYUEPKYIJVCV-UHFFFAOYSA-N
Compound name
[2-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

532.1653 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.17258 230.4
[M+Na]+ 555.15452 238.4
[M-H]- 531.15802 235.7
[M+NH4]+ 550.19912 235.2
[M+K]+ 571.12846 228.9
[M+H-H2O]+ 515.16256 214.2
[M+HCOO]- 577.16350 240.2
[M+CH3COO]- 591.17915 245.0
[M+Na-2H]- 553.13997 225.5
[M]+ 532.16475 233.6
[M]- 532.16585 233.6
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

patents stripe