CID 44257890

Acacetin 7-glucuronosyl-(1->2)-glucuronide

Structural Information

Molecular Formula
C28H28O17
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C28H28O17/c1-40-10-4-2-9(3-5-10)14-8-13(30)16-12(29)6-11(7-15(16)42-14)41-28-24(20(34)19(33)23(44-28)26(38)39)45-27-21(35)17(31)18(32)22(43-27)25(36)37/h2-8,17-24,27-29,31-35H,1H3,(H,36,37)(H,38,39)/t17-,18-,19-,20-,21?,22?,23?,24?,27-,28+/m0/s1
InChIKey
JNGIOHRDWMHQEK-VZMLXNGNSA-N
Compound name
(3S,4S,6R)-6-[(2S,4S,5S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.1326 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.139876 242.4
[M+Na]+ 659.121818 244.8
[M-H]- 635.125324 239.7
[M+NH4]+ 654.166423 243.8
[M+K]+ 675.095758 240.2
[M+H-H2O]+ 619.129860 234.0
[M+HCOO]- 681.130801 245.5
[M+CH3COO]- 695.146451 249.4
[M+Na-2H]- 657.107266 265.5
[M]+ 636.13205142 254.1
[M]- 636.13314858 254.1
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.