CID 131752326

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

Structural Information

Molecular Formula
C42H40O25
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)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/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+
InChIKey
KZBJNNPIVYBZOA-XCVCLJGOSA-N
Compound name
6-[2-[4-[6-carboxy-3-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.18585 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.19313 290.9
[M+Na]+ 967.17507 293.1
[M+NH4]+ 962.21967 293.4
[M+K]+ 983.14901 298.9
[M-H]- 943.17857 288.5
[M+Na-2H]- 965.16052 318.3
[M]+ 944.18530 292.1
[M]- 944.18640 292.1
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.