CID 44258129

Luteolin 7-o-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside

Structural Information

Molecular Formula
C35H40O23
SMILES
C1C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)COC(=O)CC(=O)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)O)(CO)O
InChI
InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20?,21?,25-,26+,27?,28+,29-,30?,31-,32+,33-,34+,35?/m1/s1
InChIKey
UAGBVLJNVRPERW-GGBSEEMMSA-N
Compound name
3-[[(3S,4S,6S)-5-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

828.19604 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.20332 270.2
[M+Na]+ 851.18526 272.1
[M-H]- 827.18876 269.9
[M+NH4]+ 846.22986 272.0
[M+K]+ 867.15920 272.0
[M+H-H2O]+ 811.19330 265.2
[M+HCOO]- 873.19424 273.0
[M+CH3COO]- 887.20989 276.2
[M+Na-2H]- 849.17071 292.5
[M]+ 828.19549 278.5
[M]- 828.19659 278.5
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.