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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.