CID 21037721

(2s)-2-[[(2s)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid

Structural Information

Molecular Formula
C15H27NO4
SMILES
CCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)O
InChI
InChI=1S/C15H27NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
InChIKey
SSKKXRIKYHEFTJ-AAEUAGOBSA-N
Compound name
(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

285.194 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.20128 171.3
[M+Na]+ 308.18322 171.1
[M-H]- 284.18672 171.3
[M+NH4]+ 303.22782 185.1
[M+K]+ 324.15716 170.5
[M+H-H2O]+ 268.19126 164.3
[M+HCOO]- 330.19220 186.2
[M+CH3COO]- 344.20785 202.3
[M+Na-2H]- 306.16867 168.3
[M]+ 285.19345 168.2
[M]- 285.19455 168.2
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