CID 131752291

1,28-octacosanediol diferulate

Structural Information

Molecular Formula
C48H74O8
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)OC)O)O
InChI
InChI=1S/C48H74O8/c1-53-45-33-29-41(39-43(45)49)31-35-47(51)55-37-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-38-56-48(52)36-32-42-30-34-46(54-2)44(50)40-42/h29-36,39-40,49-50H,3-28,37-38H2,1-2H3/b35-31+,36-32+
InChIKey
BNCYSRWQCKLMQU-QUTRQNJUSA-N
Compound name
28-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxyoctacosyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

778.5384 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.54568 265.4
[M+Na]+ 801.52762 270.7
[M-H]- 777.53112 253.2
[M+NH4]+ 796.57222 268.0
[M+K]+ 817.50156 269.1
[M+H-H2O]+ 761.53566 266.4
[M+HCOO]- 823.53660 277.5
[M+CH3COO]- 837.55225 291.3
[M+Na-2H]- 799.51307 247.6
[M]+ 778.53785 264.2
[M]- 778.53895 264.2
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.