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]+ 346.03243 168.4
[M+Na]+ 368.01437 177.8
[M-H]- 344.01787 172.2
[M+NH4]+ 363.05897 179.0
[M+K]+ 383.98831 176.4
[M+H-H2O]+ 328.02241 163.2
[M+HCOO]- 390.02335 177.6
[M+CH3COO]- 404.03900 200.7
[M+Na-2H]- 365.99982 170.3
[M]+ 345.02460 173.5
[M]- 345.02570 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.