CID 49866829

Chromophore (gly-tyr-gly)

Structural Information

Molecular Formula
C15H17N3O5
SMILES
C[C@H]([C@@H](C1=N/C(=C\C2=CC=C(C=C2)O)/C(=O)N1CC(=O)O)N)O
InChI
InChI=1S/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1
InChIKey
UZCDFHUXSDKGEZ-NGDPAIJVSA-N
Compound name
2-[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.11682 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.124096 172.8
[M+Na]+ 342.106038 178.5
[M-H]- 318.109544 173.1
[M+NH4]+ 337.150643 183.3
[M+K]+ 358.079978 174.8
[M+H-H2O]+ 302.114080 165.1
[M+HCOO]- 364.115021 187.9
[M+CH3COO]- 378.130671 203.6
[M+Na-2H]- 340.091486 169.0
[M]+ 319.11627142 170.0
[M]- 319.11736858 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.