CID 59235421

5-o-galloyl-1,4-galactarolactone

Structural Information

Molecular Formula
C13H12O11
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC(C2C(C(C(=O)O2)O)O)C(=O)O
InChI
InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20)
InChIKey
SVYWZVZMBHFNGC-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
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

literature stripe

Patent stripe

patents stripe