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]+ 273.21728 170.2
[M+Na]+ 295.19922 172.0
[M-H]- 271.20272 168.1
[M+NH4]+ 290.24382 185.0
[M+K]+ 311.17316 171.6
[M+H-H2O]+ 255.20726 164.3
[M+HCOO]- 317.20820 187.5
[M+CH3COO]- 331.22385 206.0
[M+Na-2H]- 293.18467 168.9
[M]+ 272.20945 170.7
[M]- 272.21055 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.