CID 3075265

2-(4-chlorophenyl)-alpha-ethyl-4-oxo-3-(phenylmethoxy)-4h-1-benzopyran-6-acetic acid

Structural Information

Molecular Formula
C26H21ClO5
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OCC3=CC=CC=C3)C4=CC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C26H21ClO5/c1-2-20(26(29)30)18-10-13-22-21(14-18)23(28)25(31-15-16-6-4-3-5-7-16)24(32-22)17-8-11-19(27)12-9-17/h3-14,20H,2,15H2,1H3,(H,29,30)
InChIKey
HZVNYPFKCKMEKU-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-4-oxo-3-phenylmethoxychromen-6-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.10776 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11504 206.1
[M+Na]+ 471.09698 214.2
[M-H]- 447.10048 216.1
[M+NH4]+ 466.14158 214.4
[M+K]+ 487.07092 209.2
[M+H-H2O]+ 431.10502 196.3
[M+HCOO]- 493.10596 219.4
[M+CH3COO]- 507.12161 229.6
[M+Na-2H]- 469.08243 207.1
[M]+ 448.10721 213.0
[M]- 448.10831 213.0
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.