CID 486206

Lauroylmethionine

Structural Information

Molecular Formula
C17H33NO3S
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C17H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14-22-2/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKey
PFSGUIFKRGNSHV-HNNXBMFYSA-N
Compound name
(2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

331.2181 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22538 186.0
[M+Na]+ 354.20732 186.7
[M-H]- 330.21082 182.7
[M+NH4]+ 349.25192 199.0
[M+K]+ 370.18126 183.1
[M+H-H2O]+ 314.21536 178.6
[M+HCOO]- 376.21630 198.1
[M+CH3COO]- 390.23195 212.0
[M+Na-2H]- 352.19277 180.7
[M]+ 331.21755 191.5
[M]- 331.21865 191.5
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