CID 3075263

Alpha-ethyl-4-oxo-2-phenyl-3-(phenylmethoxy)-4h-1-benzopyran-6-acetic acid

Structural Information

Molecular Formula
C26H22O5
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OCC3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C26H22O5/c1-2-20(26(28)29)19-13-14-22-21(15-19)23(27)25(30-16-17-9-5-3-6-10-17)24(31-22)18-11-7-4-8-12-18/h3-15,20H,2,16H2,1H3,(H,28,29)
InChIKey
YTHOANFICVOVBU-UHFFFAOYSA-N
Compound name
2-(4-oxo-2-phenyl-3-phenylmethoxychromen-6-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.14673 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15401 200.2
[M+Na]+ 437.13595 206.4
[M-H]- 413.13945 209.9
[M+NH4]+ 432.18055 208.5
[M+K]+ 453.10989 202.7
[M+H-H2O]+ 397.14399 189.5
[M+HCOO]- 459.14493 217.8
[M+CH3COO]- 473.16058 225.0
[M+Na-2H]- 435.12140 202.2
[M]+ 414.14618 203.8
[M]- 414.14728 203.8
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.