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

12
Patents

231.11067 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.11795 153.4
[M+Na]+ 254.09989 156.8
[M-H]- 230.10339 150.3
[M+NH4]+ 249.14449 169.0
[M+K]+ 270.07383 156.9
[M+H-H2O]+ 214.10793 147.8
[M+HCOO]- 276.10887 170.7
[M+CH3COO]- 290.12452 190.5
[M+Na-2H]- 252.08534 151.3
[M]+ 231.11012 153.3
[M]- 231.11122 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

literature stripe

Patent stripe

patents stripe