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
2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.