CID 118753458

Chembl3542313

Structural Information

Molecular Formula
C13H12ClNO8
SMILES
C1=CC2=C(C=C1Cl)ON=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C13H12ClNO8/c14-4-1-2-5-6(3-4)23-15-11(5)22-13-9(18)7(16)8(17)10(21-13)12(19)20/h1-3,7-10,13,16-18H,(H,19,20)/t7-,8-,9+,10-,13-/m0/s1
InChIKey
CTTBHMCHOSMGAE-UNLLLRGISA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.02515 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.032426 168.4
[M+Na]+ 368.014368 177.8
[M-H]- 344.017874 172.2
[M+NH4]+ 363.058973 179.0
[M+K]+ 383.988308 176.4
[M+H-H2O]+ 328.022410 163.2
[M+HCOO]- 390.023351 177.6
[M+CH3COO]- 404.039001 200.7
[M+Na-2H]- 365.999816 170.3
[M]+ 345.02460142 173.5
[M]- 345.02569858 173.5
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

No patent data available for this compound.