CID 9900561

Isoleucylarginine

Structural Information

Molecular Formula

C₁₂H₂₅N₅O₃

SMILES

CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)N

InChI

InChI=1S/C12H25N5O3/c1-3-7(2)9(13)10(18)17-8(11(19)20)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)

InChIKey

HYXQKVOADYPQEA-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 287.19574 Da
Monoisotopic Mass: -4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.203016	172.4
[M+Na]+	310.184958	172.3
[M-H]-	286.188464	170.4
[M+NH4]+	305.229563	184.9
[M+K]+	326.158898	173.3
[M+H-H2O]+	270.193000	164.2
[M+HCOO]-	332.193941	192.6
[M+CH3COO]-	346.209591	217.3
[M+Na-2H]-	308.170406	166.8
[M]+	287.19519142	166.8
[M]-	287.19628858	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe