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]+ 609.145036 234.8
[M+Na]+ 631.126978 238.1
[M-H]- 607.130484 231.2
[M+NH4]+ 626.171583 236.3
[M+K]+ 647.100918 234.6
[M+H-H2O]+ 591.135020 227.3
[M+HCOO]- 653.135961 238.3
[M+CH3COO]- 667.151611 242.3
[M+Na-2H]- 629.112426 258.5
[M]+ 608.13721142 245.6
[M]- 608.13830858 245.6
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.