CID 9976815

Cinnatriacetin a

Structural Information

Molecular Formula
C23H20O5
SMILES
C1=CC(=CC=C1/C=C/C(=O)OCC#CC#CC#CC/C=C\CCCC(=O)O)O
InChI
InChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15+
InChIKey
UGVOYXYFLWZKOM-MJLPGFBBSA-N
Compound name
(Z)-14-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxytetradec-5-en-8,10,12-triynoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

40
Patents

376.13107 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13835 191.0
[M+Na]+ 399.12029 198.2
[M-H]- 375.12379 192.6
[M+NH4]+ 394.16489 195.4
[M+K]+ 415.09423 192.1
[M+H-H2O]+ 359.12833 178.6
[M+HCOO]- 421.12927 192.1
[M+CH3COO]- 435.14492 238.1
[M+Na-2H]- 397.10574 186.0
[M]+ 376.13052 183.6
[M]- 376.13162 183.6
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

patents stripe