CID 460899

5-o-galloylshikimic acid

Structural Information

Molecular Formula
C14H14O9
SMILES
C1[C@H](C(C(C=C1C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
InChI
InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10?,12?/m1/s1
InChIKey
CFCRCJAHPCJZLP-GRZMOONWSA-N
Compound name
(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.06378 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07106 166.4
[M+Na]+ 349.05300 172.3
[M-H]- 325.05650 165.9
[M+NH4]+ 344.09760 176.2
[M+K]+ 365.02694 170.5
[M+H-H2O]+ 309.06104 160.1
[M+HCOO]- 371.06198 178.6
[M+CH3COO]- 385.07763 197.1
[M+Na-2H]- 347.03845 164.0
[M]+ 326.06323 164.5
[M]- 326.06433 164.5
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

No patent data available for this compound.