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]+ 334.10338 173.7
[M+Na]+ 356.08532 179.4
[M-H]- 332.08882 174.0
[M+NH4]+ 351.12992 183.5
[M+K]+ 372.05926 175.9
[M+H-H2O]+ 316.09336 165.9
[M+HCOO]- 378.09430 189.2
[M+CH3COO]- 392.10995 205.2
[M+Na-2H]- 354.07077 170.2
[M]+ 333.09555 171.6
[M]- 333.09665 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.