CID 14274616

E-pyrrole-lysine

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₄

SMILES

C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO

InChI

InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)

InChIKey

VTYFITADLSVOAS-UHFFFAOYSA-N

Compound name

2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 76
References: 499
Patents: 254.12666 Da
Monoisotopic Mass: -3.0
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]+	255.13394	158.8
[M+Na]+	277.11588	164.4
[M-H]-	253.11938	157.7
[M+NH4]+	272.16048	174.2
[M+K]+	293.08982	161.7
[M+H-H2O]+	237.12392	151.9
[M+HCOO]-	299.12486	178.3
[M+CH3COO]-	313.14051	193.0
[M+Na-2H]-	275.10133	157.7
[M]+	254.12611	159.1
[M]-	254.12721	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe