CID 157009919

Luteolin 7-glucuronylglucoside

Structural Information

Molecular Formula
C27H28O16
SMILES
C1[C@H](O[C@H]([C@@H]([C@H]1O)O)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C27H28O16/c28-10-2-1-8(3-11(10)29)15-5-12(30)17-16(42-15)6-13(31)18(20(17)34)24-19(33)14(32)4-9(41-24)7-40-27-23(37)21(35)22(36)25(43-27)26(38)39/h1-3,5-6,9,14,19,21-25,27-29,31-37H,4,7H2,(H,38,39)/t9-,14-,19+,21-,22-,23+,24-,25-,27+/m0/s1
InChIKey
YRCCCZBYQQKXBG-NOCQWBJNSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.13776 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.14504 232.6
[M+Na]+ 631.12698 233.6
[M+NH4]+ 626.17158 232.9
[M+K]+ 647.10092 239.4
[M-H]- 607.13048 226.6
[M+Na-2H]- 629.11243 252.8
[M]+ 608.13721 231.0
[M]- 608.13831 231.0
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.