CID 46937066

(3z,5s,6r,7s,8s,8ar)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

Structural Information

Molecular Formula
C15H28N2O5
SMILES
CCCCCCCCN=C1N2[C@H](CO1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O
InChI
InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKey
QJILQIWQVOAQBB-HTOAHKCRSA-N
Compound name
(5S,6R,7S,8S,8aR)-3-octylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

316.19983 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.20711 176.3
[M+Na]+ 339.18905 180.5
[M-H]- 315.19255 175.0
[M+NH4]+ 334.23365 189.2
[M+K]+ 355.16299 177.8
[M+H-H2O]+ 299.19709 170.1
[M+HCOO]- 361.19803 188.8
[M+CH3COO]- 375.21368 204.3
[M+Na-2H]- 337.17450 175.1
[M]+ 316.19928 175.4
[M]- 316.20038 175.4
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