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
3
Annotation Hits

2
References

27
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 154.2
[M+Na]+ 346.94625 161.7
[M-H]- 322.94975 152.6
[M+NH4]+ 341.99085 166.5
[M+K]+ 362.92019 158.7
[M+H-H2O]+ 306.95429 153.5
[M+HCOO]- 368.95523 152.9
[M+CH3COO]- 382.97088 193.6
[M+Na-2H]- 344.93170 155.5
[M]+ 323.95648 156.0
[M]- 323.95758 156.0
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.