CID 9815811

N-(3,3-dimethylbutyl)-l-aspartic acid

Structural Information

Molecular Formula
C10H19NO4
SMILES
CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C10H19NO4/c1-10(2,3)4-5-11-7(9(14)15)6-8(12)13/h7,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKey
SOEVTYGIGRHGQE-ZETCQYMHSA-N
Compound name
(2S)-2-(3,3-dimethylbutylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

217.13141 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.13869 151.2
[M+Na]+ 240.12063 155.3
[M-H]- 216.12413 148.3
[M+NH4]+ 235.16523 167.9
[M+K]+ 256.09457 154.8
[M+H-H2O]+ 200.12867 146.4
[M+HCOO]- 262.12961 168.5
[M+CH3COO]- 276.14526 187.5
[M+Na-2H]- 238.10608 152.5
[M]+ 217.13086 151.2
[M]- 217.13196 151.2
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