CID 57672723

1196118-15-6

Structural Information

Molecular Formula
C21H18O5
SMILES
CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=C(C=C2)OC(=O)C
InChI
InChI=1S/C21H18O5/c1-15(22)25-20-11-5-17(6-12-20)3-9-19(24)10-4-18-7-13-21(14-8-18)26-16(2)23/h3-14H,1-2H3/b9-3+,10-4+
InChIKey
JWPNGCSWZMKZRJ-LQIBPGRFSA-N
Compound name
[4-[(1E,4E)-5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

350.11542 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12270 181.8
[M+Na]+ 373.10464 193.8
[M+NH4]+ 368.14924 186.6
[M+K]+ 389.07858 187.6
[M-H]- 349.10814 183.4
[M+Na-2H]- 371.09009 187.5
[M]+ 350.11487 183.6
[M]- 350.11597 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