CID 85160549

3-o-galloyl-1,4-galactarolactone

Structural Information

Molecular Formula
C13H12O11
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(=O)OC2C(C(=O)O)O)O
InChI
InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)23-10-8(18)13(22)24-9(10)7(17)11(19)20/h1-2,7-10,14-18H,(H,19,20)
InChIKey
AKRXKEBXBSHTKE-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.03796 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04524 166.1
[M+Na]+ 367.02718 171.5
[M-H]- 343.03068 166.5
[M+NH4]+ 362.07178 175.2
[M+K]+ 383.00112 172.1
[M+H-H2O]+ 327.03522 160.7
[M+HCOO]- 389.03616 178.0
[M+CH3COO]- 403.05181 199.9
[M+Na-2H]- 365.01263 162.6
[M]+ 344.03741 166.8
[M]- 344.03851 166.8
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.