CID 3036914

Urochloralic acid

Structural Information

Molecular Formula
C8H11Cl3O7
SMILES
C(C(Cl)(Cl)Cl)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1
InChIKey
IQOASJJGUQMXDW-GHQVIJFQSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

23
Patents

323.95703 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.96431 159.0
[M+Na]+ 346.94625 167.5
[M+NH4]+ 341.99085 163.2
[M+K]+ 362.92019 166.2
[M-H]- 322.94975 156.2
[M+Na-2H]- 344.93170 158.4
[M]+ 323.95648 159.8
[M]- 323.95758 159.8
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