CID 54095596

20227-22-9

Structural Information

Molecular Formula
C9H20O6
SMILES
COC[C@H]([C@H]([C@@H]([C@@H](CO)O)OC)OC)O
InChI
InChI=1S/C9H20O6/c1-13-5-7(12)9(15-3)8(14-2)6(11)4-10/h6-12H,4-5H2,1-3H3/t6-,7-,8-,9-/m1/s1
InChIKey
MWWIYUHBCFDGTR-FNCVBFRFSA-N
Compound name
(2R,3R,4R,5R)-3,4,6-trimethoxyhexane-1,2,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.12599 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.13327 152.0
[M+Na]+ 247.11521 155.5
[M-H]- 223.11871 147.5
[M+NH4]+ 242.15981 167.7
[M+K]+ 263.08915 156.8
[M+H-H2O]+ 207.12325 146.7
[M+HCOO]- 269.12419 167.7
[M+CH3COO]- 283.13984 184.3
[M+Na-2H]- 245.10066 150.9
[M]+ 224.12544 154.8
[M]- 224.12654 154.8
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