CID 75060005

1-methyl 2-galloylgalactarate

Structural Information

Molecular Formula
C14H16O12
SMILES
COC(=O)C(C(C(C(C(=O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C14H16O12/c1-25-14(24)11(9(19)8(18)10(20)12(21)22)26-13(23)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-20H,1H3,(H,21,22)
InChIKey
XDMSDABSDRMKOO-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxy-6-methoxy-6-oxo-5-(3,4,5-trihydroxybenzoyl)oxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

376.06418 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07146 173.0
[M+Na]+ 399.05340 174.8
[M-H]- 375.05690 167.1
[M+NH4]+ 394.09800 178.9
[M+K]+ 415.02734 177.3
[M+H-H2O]+ 359.06144 166.7
[M+HCOO]- 421.06238 181.2
[M+CH3COO]- 435.07803 205.5
[M+Na-2H]- 397.03885 166.2
[M]+ 376.06363 173.6
[M]- 376.06473 173.6
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

patents stripe