CID 7019083

Ile-leu

Structural Information

Molecular Formula
C12H24N2O3
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1
InChIKey
JWBXCSQZLLIOCI-GUBZILKMSA-N
Compound name
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2609
Patents

244.1787 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.185976 163.7
[M+Na]+ 267.167918 165.5
[M-H]- 243.171424 161.3
[M+NH4]+ 262.212523 179.0
[M+K]+ 283.141858 165.9
[M+H-H2O]+ 227.175960 157.5
[M+HCOO]- 289.176901 180.5
[M+CH3COO]- 303.192551 201.1
[M+Na-2H]- 265.153366 158.7
[M]+ 244.17815142 161.5
[M]- 244.17924858 161.5
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