CID 9859470

Sinbaglustat

Structural Information

Molecular Formula
C11H23NO4
SMILES
CCCCCN1C[C@@H]([C@H]([C@@H]([C@@H]1CO)O)O)O
InChI
InChI=1S/C11H23NO4/c1-2-3-4-5-12-6-9(14)11(16)10(15)8(12)7-13/h8-11,13-16H,2-7H2,1H3/t8-,9-,10+,11+/m0/s1
InChIKey
HCZQIIVHWYFIPW-UKKRHICBSA-N
Compound name
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

14
Patents

233.1627 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.16998 156.5
[M+Na]+ 256.15192 161.7
[M-H]- 232.15542 152.8
[M+NH4]+ 251.19652 170.9
[M+K]+ 272.12586 158.5
[M+H-H2O]+ 216.15996 150.8
[M+HCOO]- 278.16090 169.4
[M+CH3COO]- 292.17655 184.3
[M+Na-2H]- 254.13737 155.9
[M]+ 233.16215 153.2
[M]- 233.16325 153.2
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