CID 482821

Schembl15593099

Structural Information

Molecular Formula
C12H25NO4
SMILES
CCCCCCN1[C@@H]([C@@H]([C@H]([C@H]1CO)O)O)CO
InChI
InChI=1S/C12H25NO4/c1-2-3-4-5-6-13-9(7-14)11(16)12(17)10(13)8-15/h9-12,14-17H,2-8H2,1H3/t9-,10-,11+,12+/m1/s1
InChIKey
NEZYVXYYVMVTDM-WYUUTHIRSA-N
Compound name
(2R,3S,4S,5R)-1-hexyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

247.17836 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.18564 160.5
[M+Na]+ 270.16758 166.0
[M-H]- 246.17108 156.9
[M+NH4]+ 265.21218 176.2
[M+K]+ 286.14152 162.5
[M+H-H2O]+ 230.17562 155.0
[M+HCOO]- 292.17656 175.2
[M+CH3COO]- 306.19221 186.9
[M+Na-2H]- 268.15303 158.3
[M]+ 247.17781 159.6
[M]- 247.17891 159.6
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

patents stripe