CID 100393

N-methyl-l-asparagine

Structural Information

Molecular Formula
C5H10N2O3
SMILES
CNC(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKey
CFRMVEKWKKDNAH-VKHMYHEASA-N
Compound name
(2S)-2-amino-4-(methylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

146.06914 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.076416 130.8
[M+Na]+ 169.058358 136.1
[M-H]- 145.061864 129.3
[M+NH4]+ 164.102963 150.2
[M+K]+ 185.032298 136.4
[M+H-H2O]+ 129.066400 125.4
[M+HCOO]- 191.067341 152.8
[M+CH3COO]- 205.082991 177.0
[M+Na-2H]- 167.043806 133.2
[M]+ 146.06859142 127.8
[M]- 146.06968858 127.8
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