CID 46926225

(6s)-6-fluoro-epsp

Structural Information

Molecular Formula
C11H14FO9P
SMILES
CP(=O)(O)O[C@H]1C=C([C@@H]([C@H]([C@@H]1O)OC(=O)C(=C)O)F)C(=O)O
InChI
InChI=1S/C11H14FO9P/c1-4(13)11(17)20-9-7(12)5(10(15)16)3-6(8(9)14)21-22(2,18)19/h3,6-9,13-14H,1H2,2H3,(H,15,16)(H,18,19)/t6-,7-,8+,9+/m0/s1
InChIKey
IUMNLRGFWIEEHG-RBXMUDONSA-N
Compound name
(3S,4S,5S,6S)-6-fluoro-4-hydroxy-3-[hydroxy(methyl)phosphoryl]oxy-5-(2-hydroxyprop-2-enoyloxy)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.03595 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.04323 165.2
[M+Na]+ 363.02517 170.5
[M-H]- 339.02867 161.0
[M+NH4]+ 358.06977 176.2
[M+K]+ 378.99911 170.4
[M+H-H2O]+ 323.03321 157.4
[M+HCOO]- 385.03415 182.2
[M+CH3COO]- 399.04980 202.1
[M+Na-2H]- 361.01062 161.1
[M]+ 340.03540 165.1
[M]- 340.03650 165.1
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.