CID 51634

Miglustat

Structural Information

Molecular Formula
C10H21NO4
SMILES
CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
InChI
InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
InChIKey
UQRORFVVSGFNRO-UTINFBMNSA-N
Compound name
(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

640
References

7760
Patents

219.14706 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.15434 152.1
[M+Na]+ 242.13628 157.7
[M-H]- 218.13978 148.6
[M+NH4]+ 237.18088 167.1
[M+K]+ 258.11022 154.8
[M+H-H2O]+ 202.14432 146.6
[M+HCOO]- 264.14526 165.3
[M+CH3COO]- 278.16091 181.3
[M+Na-2H]- 240.12173 152.0
[M]+ 219.14651 148.5
[M]- 219.14761 148.5
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