CID 486205

N-decanoyl-met-oh

Structural Information

Molecular Formula
C15H29NO3S
SMILES
CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C15H29NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKey
PECAWSDTQIFOPF-ZDUSSCGKSA-N
Compound name
(2S)-2-(decanoylamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

303.18683 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19411 177.4
[M+Na]+ 326.17605 178.9
[M-H]- 302.17955 174.5
[M+NH4]+ 321.22065 191.6
[M+K]+ 342.14999 175.9
[M+H-H2O]+ 286.18409 170.4
[M+HCOO]- 348.18503 190.2
[M+CH3COO]- 362.20068 206.1
[M+Na-2H]- 324.16150 173.1
[M]+ 303.18628 182.2
[M]- 303.18738 182.2
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