CID 259613

Glycylisoleucine

Structural Information

Molecular Formula
C8H16N2O3
SMILES
CCC(C)C(C(=O)O)NC(=O)CN
InChI
InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
KGVHCTWYMPWEGN-UHFFFAOYSA-N
Compound name
2-[(2-aminoacetyl)amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

3422
Patents

188.11609 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.123366 145.0
[M+Na]+ 211.105308 148.8
[M-H]- 187.108814 143.1
[M+NH4]+ 206.149913 162.7
[M+K]+ 227.079248 149.0
[M+H-H2O]+ 171.113350 139.2
[M+HCOO]- 233.114291 165.1
[M+CH3COO]- 247.129941 187.1
[M+Na-2H]- 209.090756 144.6
[M]+ 188.11554142 142.5
[M]- 188.11663858 142.5
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