CID 9543351

Cis-4-(7-hydroxypyren-8-yl)-2-oxobut-3-enoate

Structural Information

Molecular Formula
C20H12O4
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4/C=C\C(=O)C(=O)O)O)C=C2
InChI
InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/b9-8-
InChIKey
XDSTVDYTLSEQEM-HJWRWDBZSA-N
Compound name
(Z)-4-(2-hydroxypyren-1-yl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.07355 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.080826 171.0
[M+Na]+ 339.062768 179.6
[M-H]- 315.066274 173.8
[M+NH4]+ 334.107373 187.4
[M+K]+ 355.036708 173.9
[M+H-H2O]+ 299.070810 163.7
[M+HCOO]- 361.071751 187.1
[M+CH3COO]- 375.087401 181.6
[M+Na-2H]- 337.048216 177.5
[M]+ 316.07300142 174.7
[M]- 316.07409858 174.7
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

No patent data available for this compound.