CID 452238

3,4,5-tri-o-galloylshikimic acid

Structural Information

Molecular Formula
C28H22O17
SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C28H22O17/c29-13-1-10(2-14(30)21(13)35)26(40)43-19-7-9(25(38)39)8-20(44-27(41)11-3-15(31)22(36)16(32)4-11)24(19)45-28(42)12-5-17(33)23(37)18(34)6-12/h1-7,19-20,24,29-37H,8H2,(H,38,39)/t19-,20-,24-/m1/s1
InChIKey
KRGJABLVIDOYEE-YOSAUDMPSA-N
Compound name
(3R,4S,5R)-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

40
Patents

630.0857 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.09298 228.2
[M+Na]+ 653.07492 233.7
[M-H]- 629.07842 229.3
[M+NH4]+ 648.11952 230.9
[M+K]+ 669.04886 223.8
[M+H-H2O]+ 613.08296 212.2
[M+HCOO]- 675.08390 232.9
[M+CH3COO]- 689.09955 237.0
[M+Na-2H]- 651.06037 251.0
[M]+ 630.08515 244.8
[M]- 630.08625 244.8
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.