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 169.2
[M+Na]+ 385.03774 170.8
[M-H]- 361.04124 162.0
[M+NH4]+ 380.08234 174.8
[M+K]+ 401.01168 172.8
[M+H-H2O]+ 345.04578 163.0
[M+HCOO]- 407.04672 176.1
[M+CH3COO]- 421.06237 201.7
[M+Na-2H]- 383.02319 162.1
[M]+ 362.04797 167.6
[M]- 362.04907 167.6
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