CID 439463

5-o-(1-carboxyvinyl)-3-phosphoshikimic acid

Structural Information

Molecular Formula
C10H13O10P
SMILES
C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O
InChI
InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1
InChIKey
QUTYKIXIUDQOLK-PRJMDXOYSA-N
Compound name
(3R,4S,5R)-5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7509
Patents

324.02463 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.03191 161.3
[M+Na]+ 347.01385 165.2
[M-H]- 323.01735 156.7
[M+NH4]+ 342.05845 171.7
[M+K]+ 362.98779 165.7
[M+H-H2O]+ 307.02189 154.0
[M+HCOO]- 369.02283 178.2
[M+CH3COO]- 383.03848 196.2
[M+Na-2H]- 344.99930 158.5
[M]+ 324.02408 161.1
[M]- 324.02518 161.1
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