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]+ 637.13988 242.4
[M+Na]+ 659.12182 244.8
[M-H]- 635.12532 239.7
[M+NH4]+ 654.16642 243.8
[M+K]+ 675.09576 240.2
[M+H-H2O]+ 619.12986 234.0
[M+HCOO]- 681.13080 245.5
[M+CH3COO]- 695.14645 249.4
[M+Na-2H]- 657.10727 265.5
[M]+ 636.13205 254.1
[M]- 636.13315 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.