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

literature stripe

Patent stripe

patents stripe