CID 131752290

1,28-dicaffeoyloctacosanediol

Structural Information

Molecular Formula
C46H70O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+
InChIKey
IXOGPOOZKLHKNF-BNRZXNFUSA-N
Compound name
28-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoctacosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

750.5071 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.51438 256.7
[M+Na]+ 773.49632 260.4
[M-H]- 749.49982 244.4
[M+NH4]+ 768.54092 254.7
[M+K]+ 789.47026 258.1
[M+H-H2O]+ 733.50436 255.5
[M+HCOO]- 795.50530 266.1
[M+CH3COO]- 809.52095 282.2
[M+Na-2H]- 771.48177 238.2
[M]+ 750.50655 252.9
[M]- 750.50765 252.9
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.