CID 49866829

Db04567

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]+ 320.12410 172.8
[M+Na]+ 342.10604 178.5
[M-H]- 318.10954 173.1
[M+NH4]+ 337.15064 183.3
[M+K]+ 358.07998 174.8
[M+H-H2O]+ 302.11408 165.1
[M+HCOO]- 364.11502 187.9
[M+CH3COO]- 378.13067 203.6
[M+Na-2H]- 340.09149 169.0
[M]+ 319.11627 170.0
[M]- 319.11737 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.