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 155.8
[M+Na]+ 257.09304 158.4
[M-H]- 233.09654 153.4
[M+NH4]+ 252.13764 171.8
[M+K]+ 273.06698 157.5
[M+H-H2O]+ 217.10108 149.4
[M+HCOO]- 279.10202 168.6
[M+CH3COO]- 293.11767 194.8
[M+Na-2H]- 255.07849 151.3
[M]+ 234.10327 155.1
[M]- 234.10437 155.1
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

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