CID 193405

Cassine

Structural Information

Molecular Formula
C18H35NO2
SMILES
C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O
InChI
InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/t16-,17+,18-/m1/s1
InChIKey
QPRMGHKASRLPJP-FGTMMUONSA-N
Compound name
12-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]dodecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

2
Patents

297.26678 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.27406 180.0
[M+Na]+ 320.25600 181.5
[M-H]- 296.25950 177.2
[M+NH4]+ 315.30060 192.7
[M+K]+ 336.22994 177.0
[M+H-H2O]+ 280.26404 172.6
[M+HCOO]- 342.26498 192.5
[M+CH3COO]- 356.28063 203.4
[M+Na-2H]- 318.24145 176.8
[M]+ 297.26623 178.0
[M]- 297.26733 178.0
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