CID 124022

4-o-digalloyl-3,5-di-o-galloylquinic acid

Structural Information

Molecular Formula
C35H28O22
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(55-31(48)12-3-17(38)26(45)18(39)4-12)29(23)57-33(50)14-7-21(42)28(22(43)8-14)56-32(49)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/m1/s1
InChIKey
IUPQNOUMMBZOED-JHZIIMIVSA-N
Compound name
trans-(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

800.10724 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.11452 251.5
[M+Na]+ 823.09646 257.1
[M-H]- 799.09996 255.4
[M+NH4]+ 818.14106 254.7
[M+K]+ 839.07040 245.6
[M+H-H2O]+ 783.10450 235.7
[M+HCOO]- 845.10544 256.2
[M+CH3COO]- 859.12109 259.7
[M+Na-2H]- 821.08191 276.4
[M]+ 800.10669 268.3
[M]- 800.10779 268.3
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.