CID 45266707

4'''-demalonylsalvianin(1-)

Structural Information

Molecular Formula
C39H38O21
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-40,42-43,48-53H,13-15H2,(H,44,45)/b8-2+/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
InChIKey
JKEPYGYAMASOMW-WBBDHNBWSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

842.19055 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.197826 275.7
[M+Na]+ 865.179768 278.7
[M-H]- 841.183274 276.0
[M+NH4]+ 860.224373 277.8
[M+K]+ 881.153708 272.3
[M+H-H2O]+ 825.187810 266.5
[M+HCOO]- 887.188751 278.8
[M+CH3COO]- 901.204401 281.9
[M+Na-2H]- 863.165216 300.1
[M]+ 842.19000142 291.3
[M]- 842.19109858 291.3
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.