CID 49867069

Chromophore (ser-tyr-gly)

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₅

SMILES

C1=CC(=CC=C1/C=C\2/C(=O)N(C(=N2)[C@H](CO)N)CC(=O)O)O

InChI

InChI=1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/b11-5-/t10-/m0/s1

InChIKey

XSUILVORURXWDH-QIMWGGGBSA-N

Compound name

2-[(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.10117 Da
Monoisotopic Mass: -3.1
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]+	306.108446	168.4
[M+Na]+	328.090388	174.9
[M-H]-	304.093894	168.7
[M+NH4]+	323.134993	179.6
[M+K]+	344.064328	170.7
[M+H-H2O]+	288.098430	160.6
[M+HCOO]-	350.099371	184.9
[M+CH3COO]-	364.115021	199.6
[M+Na-2H]-	326.075836	166.2
[M]+	305.10062142	165.9
[M]-	305.10171858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.