CID 96801

L-alanyl-l-leucine

Structural Information

Molecular Formula
C9H18N2O3
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKey
RDIKFPRVLJLMER-BQBZGAKWSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

2632
Patents

202.13174 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.139016 149.8
[M+Na]+ 225.120958 153.1
[M-H]- 201.124464 147.9
[M+NH4]+ 220.165563 166.9
[M+K]+ 241.094898 153.6
[M+H-H2O]+ 185.129000 144.0
[M+HCOO]- 247.129941 168.6
[M+CH3COO]- 261.145591 191.1
[M+Na-2H]- 223.106406 147.6
[M]+ 202.13119142 147.1
[M]- 202.13228858 147.1
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

patents stripe