CID 73289

47307-06-2

Structural Information

Molecular Formula
C14H10O9
SMILES
C1=C(C=C(C(=C1O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)C(=O)O
InChI
InChI=1S/C14H10O9/c15-7-3-6(4-8(16)11(7)19)14(22)23-12-9(17)1-5(13(20)21)2-10(12)18/h1-4,15-19H,(H,20,21)
InChIKey
OVPHIYQDYJLKEW-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

322.03247 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03975 164.4
[M+Na]+ 345.02169 172.1
[M-H]- 321.02519 164.7
[M+NH4]+ 340.06629 174.4
[M+K]+ 360.99563 170.0
[M+H-H2O]+ 305.02973 157.7
[M+HCOO]- 367.03067 179.5
[M+CH3COO]- 381.04632 196.3
[M+Na-2H]- 343.00714 163.6
[M]+ 322.03192 165.2
[M]- 322.03302 165.2
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