CID 18218197

Cysteinyl-isoleucine

Structural Information

Molecular Formula
C9H18N2O3S
SMILES
CCC(C)C(C(=O)O)NC(=O)C(CS)N
InChI
InChI=1S/C9H18N2O3S/c1-3-5(2)7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
VBIIZCXWOZDIHS-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.10382 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.11110 155.1
[M+Na]+ 257.09304 158.7
[M+NH4]+ 252.13764 159.6
[M+K]+ 273.06698 156.0
[M-H]- 233.09654 152.1
[M+Na-2H]- 255.07849 153.6
[M]+ 234.10327 154.4
[M]- 234.10437 154.4
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

No patent data available for this compound.