CID 56828071

(2r)-4-carbamoyl-2-decanamidobutanoic acid

Structural Information

Molecular Formula
C15H28N2O4
SMILES
CCCCCCCCCC(=O)N[C@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)/t12-/m1/s1
InChIKey
MZUBOXLGCNTCGH-GFCCVEGCSA-N
Compound name
(2R)-5-amino-2-(decanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

300.2049 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21218 177.3
[M+Na]+ 323.19412 178.4
[M-H]- 299.19762 174.1
[M+NH4]+ 318.23872 190.3
[M+K]+ 339.16806 176.9
[M+H-H2O]+ 283.20216 170.1
[M+HCOO]- 345.20310 195.5
[M+CH3COO]- 359.21875 209.3
[M+Na-2H]- 321.17957 173.5
[M]+ 300.20435 178.3
[M]- 300.20545 178.3
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