CID 482822

Schembl15593092

Structural Information

Molecular Formula
C14H29NO4
SMILES
CCCCCCCCN1[C@@H]([C@@H]([C@H]([C@H]1CO)O)O)CO
InChI
InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-11(9-16)13(18)14(19)12(15)10-17/h11-14,16-19H,2-10H2,1H3/t11-,12-,13+,14+/m1/s1
InChIKey
PNJCEQLDOZIBJB-MQYQWHSLSA-N
Compound name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-1-octylpyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

275.20966 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.21694 169.2
[M+Na]+ 298.19888 173.9
[M-H]- 274.20238 165.3
[M+NH4]+ 293.24348 183.8
[M+K]+ 314.17282 169.9
[M+H-H2O]+ 258.20692 163.4
[M+HCOO]- 320.20786 183.2
[M+CH3COO]- 334.22351 192.8
[M+Na-2H]- 296.18433 166.0
[M]+ 275.20911 169.0
[M]- 275.21021 169.0
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

patents stripe