CID 6451131

[(2s,3s,4r,5r,6r)-5-[(2s,3r,4s,5r,6r)-6-[[(2e,4z)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2e,4e)-7-hydroxy-2,8-dimethyldeca-2,4-dienoate

Structural Information

Molecular Formula
C41H60O16
SMILES
CCCCC/C=C\C=C\C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)/C(=C/C=C/CC(C(C)CC)O)/C)O)C3=C(C=C(C=C3O)O)CO)CO)O)O)O
InChI
InChI=1S/C41H60O16/c1-5-7-8-9-10-11-12-17-31(47)53-22-30-33(48)34(49)35(50)41(55-30)57-37-29(21-43)54-38(32-25(20-42)18-26(44)19-28(32)46)36(51)39(37)56-40(52)24(4)15-13-14-16-27(45)23(3)6-2/h10-15,17-19,23,27,29-30,33-39,41-46,48-51H,5-9,16,20-22H2,1-4H3/b11-10-,14-13+,17-12+,24-15+/t23?,27?,29-,30-,33+,34+,35-,36+,37-,38+,39-,41+/m1/s1
InChIKey
PKHFEGZZONAJBZ-COWAJZTFSA-N
Compound name
[(2S,3S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E)-7-hydroxy-2,8-dimethyldeca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

398
Patents

808.3881 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.39538 269.4
[M+Na]+ 831.37732 269.8
[M-H]- 807.38082 268.1
[M+NH4]+ 826.42192 270.0
[M+K]+ 847.35126 262.6
[M+H-H2O]+ 791.38536 256.9
[M+HCOO]- 853.38630 271.2
[M+CH3COO]- 867.40195 293.1
[M+Na-2H]- 829.36277 296.2
[M]+ 808.38755 279.5
[M]- 808.38865 279.5
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

patents stripe