CID 92381

N-methyldeoxynojirimycin

Structural Information

Molecular Formula
C7H15NO4
SMILES
CN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
InChI
InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
InChIKey
AAKDPDFZMNYDLR-XZBKPIIZSA-N
Compound name
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

64
References

1484
Patents

177.10011 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.10739 138.9
[M+Na]+ 200.08933 145.8
[M-H]- 176.09283 135.9
[M+NH4]+ 195.13393 155.5
[M+K]+ 216.06327 143.5
[M+H-H2O]+ 160.09737 134.0
[M+HCOO]- 222.09831 153.1
[M+CH3COO]- 236.11396 172.3
[M+Na-2H]- 198.07478 140.3
[M]+ 177.09956 134.2
[M]- 177.10066 134.2
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