CID 5284380

Mitolactol

Structural Information

Molecular Formula
C6H12Br2O4
SMILES
C([C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O)Br
InChI
InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4+,5+,6-
InChIKey
VFKZTMPDYBFSTM-GUCUJZIJSA-N
Compound name
(2R,3S,4R,5S)-1,6-dibromohexane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

250
References

85461
Patents

305.91022 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.91750 150.7
[M+Na]+ 328.89944 157.5
[M-H]- 304.90294 149.8
[M+NH4]+ 323.94404 166.4
[M+K]+ 344.87338 141.6
[M+H-H2O]+ 288.90748 157.3
[M+HCOO]- 350.90842 158.9
[M+CH3COO]- 364.92407 197.9
[M+Na-2H]- 326.88489 151.7
[M]+ 305.90967 180.9
[M]- 305.91077 180.9
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