CID 25220910

Schembl30691855

Structural Information

Molecular Formula
C15H30N2O5
SMILES
CCCCCCCCNC1N2[C@H](CO1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O
InChI
InChI=1S/C15H30N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-16,18-21H,2-9H2,1H3/t10-,11+,12+,13-,14+,15?/m1/s1
InChIKey
HVPFLCMEALRCPQ-YPHPQIPWSA-N
Compound name
(5S,6R,7S,8S,8aR)-3-(octylamino)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

318.21548 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22276 177.4
[M+Na]+ 341.20470 180.8
[M-H]- 317.20820 174.7
[M+NH4]+ 336.24930 189.4
[M+K]+ 357.17864 177.9
[M+H-H2O]+ 301.21274 171.3
[M+HCOO]- 363.21368 188.1
[M+CH3COO]- 377.22933 203.5
[M+Na-2H]- 339.19015 175.7
[M]+ 318.21493 175.5
[M]- 318.21603 175.5
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