CID 23274411

L-valine, n-l-methionyl-, radical ion(1-)

Structural Information

Molecular Formula
C10H20N2O3S
SMILES
CC(C)C(C(=O)O)NC(=O)C(CCSC)N
InChI
InChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)
InChIKey
BJFJQOMZCSHBMY-UHFFFAOYSA-N
Compound name
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

62
Patents

248.11946 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12674 160.2
[M+Na]+ 271.10868 162.3
[M-H]- 247.11218 157.7
[M+NH4]+ 266.15328 175.6
[M+K]+ 287.08262 161.2
[M+H-H2O]+ 231.11672 153.6
[M+HCOO]- 293.11766 172.7
[M+CH3COO]- 307.13331 197.8
[M+Na-2H]- 269.09413 155.3
[M]+ 248.11891 159.9
[M]- 248.12001 159.9
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