CID 131753208

Urolithin a 3,8-o-diglucuronide

Structural Information

Molecular Formula
C25H24O16
SMILES
C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(=O)OC4=C2C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C25H24O16/c26-13-15(28)19(21(32)33)40-24(17(13)30)37-7-1-3-9-10-4-2-8(6-12(10)39-23(36)11(9)5-7)38-25-18(31)14(27)16(29)20(41-25)22(34)35/h1-6,13-20,24-31H,(H,32,33)(H,34,35)/t13-,14-,15-,16-,17+,18+,19-,20-,24+,25+/m0/s1
InChIKey
SXMJSEFKPOZNAT-ILJCXFEASA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxobenzo[c]chromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

580.10645 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.11373 230.2
[M+Na]+ 603.09567 232.3
[M-H]- 579.09917 226.8
[M+NH4]+ 598.14027 231.5
[M+K]+ 619.06961 229.0
[M+H-H2O]+ 563.10371 222.6
[M+HCOO]- 625.10465 233.6
[M+CH3COO]- 639.12030 237.7
[M+Na-2H]- 601.08112 252.2
[M]+ 580.10590 241.9
[M]- 580.10700 241.9
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