CID 133383

80154-63-8

Structural Information

Molecular Formula
C10H17NO5
SMILES
CC(C)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey
HCVIJONZMYVLAW-ZETCQYMHSA-N
Compound name
(2S)-2-(3-methylbutanoylamino)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

231.11067 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.117946 153.4
[M+Na]+ 254.099888 156.8
[M-H]- 230.103394 150.3
[M+NH4]+ 249.144493 169.0
[M+K]+ 270.073828 156.9
[M+H-H2O]+ 214.107930 147.8
[M+HCOO]- 276.108871 170.7
[M+CH3COO]- 290.124521 190.5
[M+Na-2H]- 252.085336 151.3
[M]+ 231.11012142 153.3
[M]- 231.11121858 153.3
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

No patent data available for this compound.