CID 89492

N-(1-oxooctyl)-dl-methionine

Structural Information

Molecular Formula
C13H25NO3S
SMILES
CCCCCCCC(=O)NC(CCSC)C(=O)O
InChI
InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
QZNATRWVQKQCCC-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-(octanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

275.15552 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.16280 168.7
[M+Na]+ 298.14474 171.1
[M-H]- 274.14824 166.3
[M+NH4]+ 293.18934 184.0
[M+K]+ 314.11868 168.5
[M+H-H2O]+ 258.15278 162.1
[M+HCOO]- 320.15372 182.1
[M+CH3COO]- 334.16937 200.2
[M+Na-2H]- 296.13019 165.3
[M]+ 275.15497 172.8
[M]- 275.15607 172.8
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

patents stripe