CID 6438679

96989-32-1

Structural Information

Molecular Formula
C43H60O16
SMILES
CCCCC/C=C/C=C/C(=O)OCC(C1C(C(C(O1)OC2C(OC(C(C2OC(=O)/C=C/C=C/CC(/C=C/C=C/C(C)C)O)O)C3=C(C=C(C=C3O)O)CO)CO)O)O)O
InChI
InChI=1S/C43H60O16/c1-4-5-6-7-8-9-12-19-33(50)55-25-31(49)39-36(52)37(53)43(58-39)59-40-32(24-45)56-41(35-27(23-44)21-29(47)22-30(35)48)38(54)42(40)57-34(51)20-13-10-11-17-28(46)18-15-14-16-26(2)3/h8-16,18-22,26,28,31-32,36-49,52-54H,4-7,17,23-25H2,1-3H3/b9-8+,11-10+,16-14+,18-15+,19-12+,20-13+
InChIKey
XTPPYHVGAMJHPL-WAXQHDLUSA-N
Compound name
[5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

832.3881 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.39538 276.4
[M+Na]+ 855.37732 278.5
[M+NH4]+ 850.42192 277.7
[M+K]+ 871.35126 278.0
[M-H]- 831.38082 271.5
[M+Na-2H]- 853.36277 293.9
[M]+ 832.38755 276.2
[M]- 832.38865 276.2
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

No patent data available for this compound.