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 188.3
[M+Na]+ 372.21789 189.3
[M-H]- 348.22139 184.6
[M+NH4]+ 367.26249 200.2
[M+K]+ 388.19183 185.8
[M+H-H2O]+ 332.22593 181.4
[M+HCOO]- 394.22687 198.7
[M+CH3COO]- 408.24252 213.8
[M+Na-2H]- 370.20334 183.2
[M]+ 349.22812 193.1
[M]- 349.22922 193.1
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.