CID 90064

23323-37-7

Structural Information

Molecular Formula
C14H31NO5
SMILES
CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKey
ZRRNJJURLBXWLL-REWJHTLYSA-N
Compound name
(2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

519
Patents

293.2202 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.22748 176.4
[M+Na]+ 316.20942 175.9
[M-H]- 292.21292 168.0
[M+NH4]+ 311.25402 187.4
[M+K]+ 332.18336 174.0
[M+H-H2O]+ 276.21746 170.0
[M+HCOO]- 338.21840 188.0
[M+CH3COO]- 352.23405 197.7
[M+Na-2H]- 314.19487 171.7
[M]+ 293.21965 174.7
[M]- 293.22075 174.7
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