CID 464727

Chembl310229

Structural Information

Molecular Formula
C9H19NO3
SMILES
CCCCN1C[C@H]([C@@H]([C@H]1CO)O)O
InChI
InChI=1S/C9H19NO3/c1-2-3-4-10-5-8(12)9(13)7(10)6-11/h7-9,11-13H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKey
AORXTDSJOOFVRB-IWSPIJDZSA-N
Compound name
(2R,3R,4R)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

189.13649 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.14377 144.4
[M+Na]+ 212.12571 150.9
[M-H]- 188.12921 142.4
[M+NH4]+ 207.17031 163.0
[M+K]+ 228.09965 148.4
[M+H-H2O]+ 172.13375 139.1
[M+HCOO]- 234.13469 161.4
[M+CH3COO]- 248.15034 176.7
[M+Na-2H]- 210.11116 144.7
[M]+ 189.13594 142.4
[M]- 189.13704 142.4
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