CID 9543346

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

Structural Information

Molecular Formula
C20H12O4
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4O)/C=C\C(=O)C(=O)O)C=C2
InChI
InChI=1S/C20H12O4/c21-16(20(23)24)9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)22)18(13)17(11)12/h1-10,22H,(H,23,24)/b9-7-
InChIKey
VGEQGUNFRLONKV-CLFYSBASSA-N
Compound name
(Z)-4-(1-hydroxypyren-2-yl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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

patents stripe