CID 475264

Chembl39530

Structural Information

Molecular Formula
C21H20O14
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O
InChI
InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)28)18(30)34-17-13(26)5-21(20(32)33,6-14(17)27)35-19(31)8-3-11(24)16(29)12(25)4-8/h1-4,13-14,17,22-29H,5-6H2,(H,32,33)/t13-,14-,17?,21?/m1/s1
InChIKey
UTNZIIOILCFURH-JQWMKNCWSA-N
Compound name
(3R,5R)-3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.0853 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.09258 202.1
[M+Na]+ 519.07452 204.5
[M-H]- 495.07802 197.9
[M+NH4]+ 514.11912 201.4
[M+K]+ 535.04846 206.7
[M+H-H2O]+ 479.08256 195.0
[M+HCOO]- 541.08350 204.1
[M+CH3COO]- 555.09915 227.9
[M+Na-2H]- 517.05997 222.0
[M]+ 496.08475 210.0
[M]- 496.08585 210.0
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.