CID 5482292

(z)-2-hydroxy-4-[1-[(4-hydroxyphenyl)methyl]pyrrol-2-yl]-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C15H13NO5
SMILES
C1=CN(C(=C1)/C(=C/C(=O)C(=O)O)/O)CC2=CC=C(C=C2)O
InChI
InChI=1S/C15H13NO5/c17-11-5-3-10(4-6-11)9-16-7-1-2-12(16)13(18)8-14(19)15(20)21/h1-8,17-18H,9H2,(H,20,21)/b13-8-
InChIKey
JLZDHJHNHSOZKN-JYRVWZFOSA-N
Compound name
(Z)-4-hydroxy-4-[1-[(4-hydroxyphenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

287.07938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08666 163.7
[M+Na]+ 310.06860 169.7
[M-H]- 286.07210 165.5
[M+NH4]+ 305.11320 177.1
[M+K]+ 326.04254 165.9
[M+H-H2O]+ 270.07664 156.7
[M+HCOO]- 332.07758 181.3
[M+CH3COO]- 346.09323 192.6
[M+Na-2H]- 308.05405 162.6
[M]+ 287.07883 162.7
[M]- 287.07993 162.7
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.