CID 464728

Chembl77918

Structural Information

Molecular Formula
C10H21NO4
SMILES
CCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CO
InChI
InChI=1S/C10H21NO4/c1-2-3-4-11-7(5-12)9(14)10(15)8(11)6-13/h7-10,12-15H,2-6H2,1H3/t7-,8-,9-,10-/m1/s1
InChIKey
AKCYTLWYBYXPDN-ZYUZMQFOSA-N
Compound name
(2R,3R,4R,5R)-1-butyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

219.14706 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.15434 151.7
[M+Na]+ 242.13628 158.1
[M-H]- 218.13978 148.5
[M+NH4]+ 237.18088 168.5
[M+K]+ 258.11022 155.0
[M+H-H2O]+ 202.14432 146.6
[M+HCOO]- 264.14526 167.0
[M+CH3COO]- 278.16091 180.9
[M+Na-2H]- 240.12173 150.5
[M]+ 219.14651 150.0
[M]- 219.14761 150.0
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