CID 6436281

[(3s,3'r,4'r)-5'-[(2s,3r,4s,5r)-6-[[(2e,4e,6e)-deca-2,4,6-trienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,6-trihydroxy-6'-(hydroxymethyl)spiro[1h-2-benzofuran-3,2'-oxane]-4'-yl] (2e,4e,8e,10e,12e)-7-hydroxyhexadeca-2,4,8,10,12-pentaenoate

Structural Information

Molecular Formula
C45H58O16
SMILES
CCC/C=C/C=C/C=C/C(C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]2(C3=C(CO2)C=C(C=C3O)O)OC(C1O[C@H]4[C@@H]([C@H]([C@H](C(O4)COC(=O)/C=C/C=C/C=C/CCC)O)O)O)CO)O)O
InChI
InChI=1S/C45H58O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h7-20,22-25,30,33-34,38-44,46-49,52-55H,3-6,21,26-28H2,1-2H3/b9-7+,10-8+,13-11+,14-12+,17-15+,20-16+,22-18+,23-19+/t30?,33?,34?,38-,39-,40+,41?,42-,43+,44-,45-/m0/s1
InChIKey
JSBUKGAJQOVJAQ-OPRWIHDJSA-N
Compound name
[(3S,3'R,4'R)-5'-[(2S,3R,4S,5R)-6-[[(2E,4E,6E)-deca-2,4,6-trienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,6-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E,12E)-7-hydroxyhexadeca-2,4,8,10,12-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.3725 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.37978 271.4
[M+Na]+ 877.36172 271.0
[M-H]- 853.36522 269.4
[M+NH4]+ 872.40632 271.6
[M+K]+ 893.33566 268.9
[M+H-H2O]+ 837.36976 261.2
[M+HCOO]- 899.37070 272.8
[M+CH3COO]- 913.38635 297.5
[M+Na-2H]- 875.34717 292.6
[M]+ 854.37195 276.7
[M]- 854.37305 276.7
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.