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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10845 168.4
[M+Na]+ 328.09039 174.9
[M-H]- 304.09389 168.7
[M+NH4]+ 323.13499 179.6
[M+K]+ 344.06433 170.7
[M+H-H2O]+ 288.09843 160.6
[M+HCOO]- 350.09937 184.9
[M+CH3COO]- 364.11502 199.6
[M+Na-2H]- 326.07584 166.2
[M]+ 305.10062 165.9
[M]- 305.10172 165.9
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.