CID 131752760

Flavone base + 3o, 1meo, o-hexa-feruloylhexa

Structural Information

Molecular Formula
C38H36O21
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)O)OC)O)C(=O)O)O)O)C(=O)O)O)O)O
InChI
InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)/b8-4+
InChIKey
CQSOKHCNRZFEOH-XBXARRHUSA-N
Compound name
5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

828.1749 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.18218 274.7
[M+Na]+ 851.16412 278.1
[M-H]- 827.16762 275.4
[M+NH4]+ 846.20872 277.1
[M+K]+ 867.13806 270.8
[M+H-H2O]+ 811.17216 266.1
[M+HCOO]- 873.17310 278.1
[M+CH3COO]- 887.18875 281.2
[M+Na-2H]- 849.14957 299.3
[M]+ 828.17435 291.1
[M]- 828.17545 291.1
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

No patent data available for this compound.