CID 168440511

3-ketocapnine

Structural Information

Molecular Formula
C17H35NO4S
SMILES
CC(C)CCCCCCCCCCCC(=O)[C@H](CS(=O)(=O)O)N
InChI
InChI=1S/C17H35NO4S/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23(20,21)22/h15-16H,3-14,18H2,1-2H3,(H,20,21,22)/t16-/m0/s1
InChIKey
ACSXFFQLIILPJM-INIZCTEOSA-N
Compound name
(2R)-2-amino-15-methyl-3-oxohexadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.22867 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.23595 187.7
[M+Na]+ 372.21789 190.8
[M+NH4]+ 367.26249 190.6
[M+K]+ 388.19183 185.9
[M-H]- 348.22139 183.2
[M+Na-2H]- 370.20334 184.6
[M]+ 349.22812 186.6
[M]- 349.22922 186.6
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.