CID 17863274

Isoleucylmethionine

Structural Information

Molecular Formula
C11H22N2O3S
SMILES
CCC(C)C(C(=O)NC(CCSC)C(=O)O)N
InChI
InChI=1S/C11H22N2O3S/c1-4-7(2)9(12)10(14)13-8(11(15)16)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKey
TUYOFUHICRWDGA-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

262.1351 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14238 164.6
[M+Na]+ 285.12432 166.3
[M-H]- 261.12782 161.8
[M+NH4]+ 280.16892 179.4
[M+K]+ 301.09826 165.0
[M+H-H2O]+ 245.13236 157.8
[M+HCOO]- 307.13330 176.8
[M+CH3COO]- 321.14895 200.7
[M+Na-2H]- 283.10977 159.2
[M]+ 262.13455 164.6
[M]- 262.13565 164.6
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