CID 49866789

Chromophore (met-tyr-gly)

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CSCC[C@@H](C1=N/C(=C\C2=CC=C(C=C2)O)/C(=O)N1CC(=O)O)N
InChI
InChI=1S/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1
InChIKey
NRAOUAPLRQEFMH-OEMOTLHWSA-N
Compound name
2-[(4Z)-2-[(1S)-1-amino-3-methylsulfanylpropyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.10962 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.116896 181.3
[M+Na]+ 372.098838 187.6
[M-H]- 348.102344 182.6
[M+NH4]+ 367.143443 192.2
[M+K]+ 388.072778 182.0
[M+H-H2O]+ 332.106880 173.7
[M+HCOO]- 394.107821 193.3
[M+CH3COO]- 408.123471 208.8
[M+Na-2H]- 370.084286 176.3
[M]+ 349.10907142 182.3
[M]- 349.11016858 182.3
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.