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

11
Patents

285.194 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.201276 171.3
[M+Na]+ 308.183218 171.1
[M-H]- 284.186724 171.3
[M+NH4]+ 303.227823 185.1
[M+K]+ 324.157158 170.5
[M+H-H2O]+ 268.191260 164.3
[M+HCOO]- 330.192201 186.2
[M+CH3COO]- 344.207851 202.3
[M+Na-2H]- 306.168666 168.3
[M]+ 285.19345142 168.2
[M]- 285.19454858 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