CID 486204

(2s)-4-methylsulfanyl-2-(tetradecanoylamino)butanoic acid

Structural Information

Molecular Formula
C19H37NO3S
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16-24-2/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKey
CLXADVHCSCRADU-KRWDZBQOSA-N
Compound name
(2S)-4-methylsulfanyl-2-(tetradecanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

359.24942 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.25670 194.5
[M+Na]+ 382.23864 194.3
[M-H]- 358.24214 190.8
[M+NH4]+ 377.28324 206.4
[M+K]+ 398.21258 190.3
[M+H-H2O]+ 342.24668 186.8
[M+HCOO]- 404.24762 206.0
[M+CH3COO]- 418.26327 217.9
[M+Na-2H]- 380.22409 188.3
[M]+ 359.24887 200.8
[M]- 359.24997 200.8
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