CID 451512

N-ethylmoranoline

Structural Information

Molecular Formula
C8H17NO4
SMILES
CCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
InChI
InChI=1S/C8H17NO4/c1-2-9-3-6(11)8(13)7(12)5(9)4-10/h5-8,10-13H,2-4H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKey
DAYOICKCVBMUPS-ULAWRXDQSA-N
Compound name
(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

133
Patents

191.11575 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.12303 143.3
[M+Na]+ 214.10497 149.8
[M-H]- 190.10847 140.2
[M+NH4]+ 209.14957 159.4
[M+K]+ 230.07891 147.3
[M+H-H2O]+ 174.11301 138.2
[M+HCOO]- 236.11395 157.2
[M+CH3COO]- 250.12960 175.3
[M+Na-2H]- 212.09042 144.2
[M]+ 191.11520 138.9
[M]- 191.11630 138.9
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