CID 85241966

5-methoxy-galloyl-1,4-galactarolactone

Structural Information

Molecular Formula
C14H14O11
SMILES
COC(=O)C(C1C(C(C(=O)O1)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C14H14O11/c1-23-14(22)11(10-8(18)9(19)13(21)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3
InChIKey
RQUDYYZIFCIQQF-UHFFFAOYSA-N
Compound name
[1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-methoxy-2-oxoethyl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.05362 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06090 169.9
[M+Na]+ 381.04284 175.4
[M-H]- 357.04634 171.5
[M+NH4]+ 376.08744 179.3
[M+K]+ 397.01678 176.6
[M+H-H2O]+ 341.05088 164.3
[M+HCOO]- 403.05182 183.0
[M+CH3COO]- 417.06747 203.9
[M+Na-2H]- 379.02829 166.5
[M]+ 358.05307 172.6
[M]- 358.05417 172.6
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.