CID 460897

(3r,4r,5r)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C14H14O9
SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-3,9-10,12,15-19H,4H2,(H,20,21)/t9-,10-,12-/m1/s1
InChIKey
NTNQTAISNHFKRA-CKYFFXLPSA-N
Compound name
(3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

326.06378 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07106 166.4
[M+Na]+ 349.05300 172.3
[M-H]- 325.05650 165.9
[M+NH4]+ 344.09760 176.2
[M+K]+ 365.02694 170.5
[M+H-H2O]+ 309.06104 160.1
[M+HCOO]- 371.06198 178.6
[M+CH3COO]- 385.07763 197.1
[M+Na-2H]- 347.03845 164.0
[M]+ 326.06323 164.5
[M]- 326.06433 164.5
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

patents stripe