CID 978413

4-{[(8-methyl-2-oxo-4-phenyl-2h-chromen-7-yl)oxy]methyl}benzoic acid

Structural Information

Molecular Formula
C24H18O5
SMILES
CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)OCC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C24H18O5/c1-15-21(28-14-16-7-9-18(10-8-16)24(26)27)12-11-19-20(13-22(25)29-23(15)19)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27)
InChIKey
RJHRYKLWXYURLL-UHFFFAOYSA-N
Compound name
4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

386.11542 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12270 191.5
[M+Na]+ 409.10464 200.0
[M-H]- 385.10814 202.1
[M+NH4]+ 404.14924 201.5
[M+K]+ 425.07858 196.2
[M+H-H2O]+ 369.11268 181.2
[M+HCOO]- 431.11362 210.9
[M+CH3COO]- 445.12927 202.0
[M+Na-2H]- 407.09009 195.0
[M]+ 386.11487 195.6
[M]- 386.11597 195.6
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.