CID 435728

Isoleucylphenylalanine

Structural Information

Molecular Formula
C15H22N2O3
SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N
InChI
InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
WMDZARSFSMZOQO-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

278.16306 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.170336 169.1
[M+Na]+ 301.152278 170.9
[M-H]- 277.155784 169.9
[M+NH4]+ 296.196883 182.8
[M+K]+ 317.126218 169.5
[M+H-H2O]+ 261.160320 161.8
[M+HCOO]- 323.161261 187.6
[M+CH3COO]- 337.176911 204.6
[M+Na-2H]- 299.137726 166.9
[M]+ 278.16251142 166.4
[M]- 278.16360858 166.4
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