CID 49866928

Chromophore (asp-tyr-gly)

Structural Information

Molecular Formula
C15H15N3O6
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N(C(=N2)[C@H](CC(=O)O)N)CC(=O)O)O
InChI
InChI=1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1
InChIKey
PGTRRWBPGBMHIF-QIMWGGGBSA-N
Compound name
(3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0961 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.103376 173.7
[M+Na]+ 356.085318 179.4
[M-H]- 332.088824 174.0
[M+NH4]+ 351.129923 183.5
[M+K]+ 372.059258 175.9
[M+H-H2O]+ 316.093360 165.9
[M+HCOO]- 378.094301 189.2
[M+CH3COO]- 392.109951 205.2
[M+Na-2H]- 354.070766 170.2
[M]+ 333.09555142 171.6
[M]- 333.09664858 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.