CID 475266

3-o-digalloylshikimic acid

Structural Information

Molecular Formula
C21H18O13
SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
InChI
InChI=1S/C21H18O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-4,6,12,14,17,22-28H,5H2,(H,29,30)/t12-,14-,17-/m1/s1
InChIKey
PKRKPJWPNZPNCK-SUYBPPKGSA-N
Compound name
(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.07474 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.08202 198.7
[M+Na]+ 501.06396 202.0
[M-H]- 477.06746 198.9
[M+NH4]+ 496.10856 200.1
[M+K]+ 517.03790 202.9
[M+H-H2O]+ 461.07200 190.1
[M+HCOO]- 523.07294 206.1
[M+CH3COO]- 537.08859 226.5
[M+Na-2H]- 499.04941 192.7
[M]+ 478.07419 198.8
[M]- 478.07529 198.8
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.