CID 475263

4-o-galloylquinic acid

Structural Information

Molecular Formula
C14H16O10
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O
InChI
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11?,14?/m1/s1
InChIKey
OGYBSNRRBNHPNK-LPSXRXAPSA-N
Compound name
(3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

344.07434 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08162 170.4
[M+Na]+ 367.06356 175.6
[M-H]- 343.06706 168.3
[M+NH4]+ 362.10816 180.6
[M+K]+ 383.03750 174.5
[M+H-H2O]+ 327.07160 165.5
[M+HCOO]- 389.07254 179.7
[M+CH3COO]- 403.08819 198.0
[M+Na-2H]- 365.04901 168.6
[M]+ 344.07379 167.5
[M]- 344.07489 167.5
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.