CID 131752329

Apigenin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide

Structural Information

Molecular Formula
C43H42O26
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C(=O)O)O)O)C(=O)O)O)O)O
InChI
InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)63-17-11-19(45)25-20(46)13-21(64-23(25)12-17)15-4-6-16(7-5-15)62-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-45,48-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+
InChIKey
CZVPDCXYEOPQOQ-YCRREMRBSA-N
Compound name
6-[4-[7-[6-carboxy-3-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.1964 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.20368 298.2
[M+Na]+ 997.18562 300.4
[M-H]- 973.18912 300.8
[M+NH4]+ 992.23022 300.7
[M+K]+ 1013.1596 294.8
[M+H-H2O]+ 957.19366 292.6
[M+HCOO]- 1019.1946 301.2
[M+CH3COO]- 1033.2103 303.6
[M+Na-2H]- 995.17107 325.2
[M]+ 974.19585 313.5
[M]- 974.19695 313.5
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.