CID 101242747

Naringenin 5-o-glucuronide

Structural Information

Molecular Formula
C21H20O11
SMILES
C1C(OC2=C(C1=O)C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)/t12?,16-,17-,18+,19-,21+/m0/s1
InChIKey
ZTQGTBHHQGGBSV-ATVZYYHQSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

448.10056 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10784 199.7
[M+Na]+ 471.08978 209.2
[M+NH4]+ 466.13438 201.8
[M+K]+ 487.06372 208.9
[M-H]- 447.09328 202.8
[M+Na-2H]- 469.07523 198.7
[M]+ 448.10001 201.3
[M]- 448.10111 201.3
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