CID 85208222

Dimethyl 2-galloylgalactarate

Structural Information

Molecular Formula
C15H18O12
SMILES
COC(=O)C(C(C(C(C(=O)OC)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
InChI
InChI=1S/C15H18O12/c1-25-14(23)11(21)9(19)10(20)12(15(24)26-2)27-13(22)5-3-6(16)8(18)7(17)4-5/h3-4,9-12,16-21H,1-2H3
InChIKey
FUZPULBJXZQHRK-UHFFFAOYSA-N
Compound name
dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.07983 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08711 176.9
[M+Na]+ 413.06905 178.9
[M-H]- 389.07255 172.3
[M+NH4]+ 408.11365 183.1
[M+K]+ 429.04299 181.9
[M+H-H2O]+ 373.07709 170.4
[M+HCOO]- 435.07803 186.4
[M+CH3COO]- 449.09368 209.4
[M+Na-2H]- 411.05450 170.2
[M]+ 390.07928 179.6
[M]- 390.08038 179.6
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.