CID 22827811

Schembl11047571

Structural Information

Molecular Formula
C12H13ClO7
SMILES
C1=CC(=CC=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C12H13ClO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1
InChIKey
PFUGOKWIRNXFOW-SDQGTYQYSA-N
Compound name
(2S,3S,4S,5R)-6-(4-chlorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.03497 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04225 160.1
[M+Na]+ 327.02419 167.4
[M-H]- 303.02769 162.8
[M+NH4]+ 322.06879 172.1
[M+K]+ 342.99813 165.0
[M+H-H2O]+ 287.03223 155.1
[M+HCOO]- 349.03317 170.0
[M+CH3COO]- 363.04882 193.2
[M+Na-2H]- 325.00964 160.9
[M]+ 304.03442 160.8
[M]- 304.03552 160.8
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.