CID 65493704

(3s)-3-{[2-(ethylamino)-2-methylpropanamido]methyl}-5-methylhexanoic acid

Structural Information

Molecular Formula
C14H28N2O3
SMILES
CCNC(C)(C)C(=O)NC[C@@H](CC(C)C)CC(=O)O
InChI
InChI=1S/C14H28N2O3/c1-6-16-14(4,5)13(19)15-9-11(7-10(2)3)8-12(17)18/h10-11,16H,6-9H2,1-5H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKey
DFZDUKKDKKMEEC-NSHDSACASA-N
Compound name
(3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.21 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.217276 170.2
[M+Na]+ 295.199218 172.0
[M-H]- 271.202724 168.1
[M+NH4]+ 290.243823 185.0
[M+K]+ 311.173158 171.6
[M+H-H2O]+ 255.207260 164.3
[M+HCOO]- 317.208201 187.5
[M+CH3COO]- 331.223851 206.0
[M+Na-2H]- 293.184666 168.9
[M]+ 272.20945142 170.7
[M]- 272.21054858 170.7
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

No patent data available for this compound.