CID 155293401

Chromophore (his-tyr-gly)

Structural Information

Molecular Formula
C17H17N5O4
SMILES
C1=CC(=CC=C1C=C2C(=O)N(C(=N2)[C@H](CC3=CN=CN3)N)CC(=O)O)O
InChI
InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,23H,6,8,18H2,(H,19,20)(H,24,25)/t13-/m0/s1
InChIKey
FIDPOCJZDAHCBZ-ZDUSSCGKSA-N
Compound name
2-[2-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.12805 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13533 181.3
[M+Na]+ 378.11727 187.3
[M-H]- 354.12077 183.0
[M+NH4]+ 373.16187 189.2
[M+K]+ 394.09121 181.7
[M+H-H2O]+ 338.12531 171.8
[M+HCOO]- 400.12625 196.2
[M+CH3COO]- 414.14190 208.2
[M+Na-2H]- 376.10272 177.5
[M]+ 355.12750 177.9
[M]- 355.12860 177.9
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.