CID 129908881

[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl] (z)-octadec-9-enoate

Structural Information

Molecular Formula
C27H40O5
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C27H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)32-27(31)21-19-23-18-20-24(28)25(29)22-23/h9-10,18-22,28-29H,2-8,11-17H2,1H3/b10-9-,21-19+
InChIKey
FIMQLDNUDZJQLR-YSBCPJPDSA-N
Compound name
[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.28757 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 216.2
[M+Na]+ 467.27679 217.3
[M-H]- 443.28029 214.4
[M+NH4]+ 462.32139 224.0
[M+K]+ 483.25073 210.9
[M+H-H2O]+ 427.28483 207.6
[M+HCOO]- 489.28577 231.5
[M+CH3COO]- 503.30142 228.3
[M+Na-2H]- 465.26224 210.3
[M]+ 444.28702 222.4
[M]- 444.28812 222.4
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

No patent data available for this compound.