CID 75060826

2-o-galloylmucic acid

Structural Information

Molecular Formula
C13H14O12
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O
InChI
InChI=1S/C13H14O12/c14-4-1-3(2-5(15)6(4)16)13(24)25-10(12(22)23)8(18)7(17)9(19)11(20)21/h1-2,7-10,14-19H,(H,20,21)(H,22,23)
InChIKey
KJWXZHRHCSMFSY-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

362.04852 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05580 172.2
[M+Na]+ 385.03774 173.9
[M+NH4]+ 380.08234 187.6
[M+K]+ 401.01168 180.4
[M-H]- 361.04124 163.0
[M+Na-2H]- 383.02319 166.6
[M]+ 362.04797 168.5
[M]- 362.04907 168.5
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