CID 456279

1,4-dideoxy-1,4-imino-d-mannitol hydrochloride

Structural Information

Molecular Formula
C6H13NO4
SMILES
C1[C@H]([C@H]([C@H](N1)[C@@H](CO)O)O)O
InChI
InChI=1S/C6H13NO4/c8-2-4(10)5-6(11)3(9)1-7-5/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey
RVNSAAIWCWTCTJ-KVTDHHQDSA-N
Compound name
(2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

198
Patents

163.08446 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.091736 135.6
[M+Na]+ 186.073678 141.2
[M-H]- 162.077184 131.0
[M+NH4]+ 181.118283 153.2
[M+K]+ 202.047618 138.7
[M+H-H2O]+ 146.081720 130.8
[M+HCOO]- 208.082661 149.8
[M+CH3COO]- 222.098311 164.9
[M+Na-2H]- 184.059126 135.9
[M]+ 163.08391142 129.2
[M]- 163.08500858 129.2
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