CID 13879965

Ile-ile

Structural Information

Molecular Formula
C12H24N2O3
SMILES
CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)N
InChI
InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

2512
Patents

244.1787 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.18598 161.6
[M+Na]+ 267.16792 165.1
[M+NH4]+ 262.21252 165.3
[M+K]+ 283.14186 164.4
[M-H]- 243.17142 158.3
[M+Na-2H]- 265.15337 159.6
[M]+ 244.17815 160.3
[M]- 244.17925 160.3
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