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]+ 387.122696 191.5
[M+Na]+ 409.104638 200.0
[M-H]- 385.108144 202.1
[M+NH4]+ 404.149243 201.5
[M+K]+ 425.078578 196.2
[M+H-H2O]+ 369.112680 181.2
[M+HCOO]- 431.113621 210.9
[M+CH3COO]- 445.129271 202.0
[M+Na-2H]- 407.090086 195.0
[M]+ 386.11487142 195.6
[M]- 386.11596858 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.