CID 73544

2,5-anhydro-d-mannitol

Structural Information

Molecular Formula
C6H12O5
SMILES
C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey
MCHWWJLLPNDHGL-KVTDHHQDSA-N
Compound name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

65
References

1368
Patents

164.06847 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.07575 132.1
[M+Na]+ 187.05769 139.3
[M-H]- 163.06119 131.2
[M+NH4]+ 182.10229 150.8
[M+K]+ 203.03163 138.4
[M+H-H2O]+ 147.06573 128.2
[M+HCOO]- 209.06667 149.3
[M+CH3COO]- 223.08232 167.1
[M+Na-2H]- 185.04314 134.9
[M]+ 164.06792 130.2
[M]- 164.06902 130.2
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