CID 124702

2,5-dideoxy-2,5-imino-d-mannitol

Structural Information

Molecular Formula
C6H13NO4
SMILES
C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O
InChI
InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey
PFYHYHZGDNWFIF-KVTDHHQDSA-N
Compound name
(2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

789
Patents

163.08446 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.091736 135.0
[M+Na]+ 186.073678 141.8
[M-H]- 162.077184 130.7
[M+NH4]+ 181.118283 153.0
[M+K]+ 202.047618 138.7
[M+H-H2O]+ 146.081720 130.4
[M+HCOO]- 208.082661 150.1
[M+CH3COO]- 222.098311 165.2
[M+Na-2H]- 184.059126 135.9
[M]+ 163.08391142 129.6
[M]- 163.08500858 129.6
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