CID 3075259

Methyl alpha-ethyl-4-oxo-2-phenyl-3-(phenylmethoxy)-4h-1-benzopyran-6-acetate

Structural Information

Molecular Formula
C27H24O5
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OCC3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C27H24O5/c1-3-21(27(29)30-2)20-14-15-23-22(16-20)24(28)26(31-17-18-10-6-4-7-11-18)25(32-23)19-12-8-5-9-13-19/h4-16,21H,3,17H2,1-2H3
InChIKey
QHOIOKMYXVAIGE-UHFFFAOYSA-N
Compound name
methyl 2-(4-oxo-2-phenyl-3-phenylmethoxychromen-6-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.16238 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16966 205.3
[M+Na]+ 451.15160 211.6
[M-H]- 427.15510 216.2
[M+NH4]+ 446.19620 213.8
[M+K]+ 467.12554 208.5
[M+H-H2O]+ 411.15964 194.0
[M+HCOO]- 473.16058 224.1
[M+CH3COO]- 487.17623 229.4
[M+Na-2H]- 449.13705 207.1
[M]+ 428.16183 210.8
[M]- 428.16293 210.8
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.