CID 4486613

Schembl17220945

Structural Information

Molecular Formula
C14H16O10
SMILES
C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
InChI
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)
InChIKey
LDPLFHGGZNSKDS-UHFFFAOYSA-N
Compound name
1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
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

literature stripe

Patent stripe

patents stripe