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]+ 350.11690 181.3
[M+Na]+ 372.09884 187.6
[M-H]- 348.10234 182.6
[M+NH4]+ 367.14344 192.2
[M+K]+ 388.07278 182.0
[M+H-H2O]+ 332.10688 173.7
[M+HCOO]- 394.10782 193.3
[M+CH3COO]- 408.12347 208.8
[M+Na-2H]- 370.08429 176.3
[M]+ 349.10907 182.3
[M]- 349.11017 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.