CID 978403

4-{[(3-benzyl-4-methyl-2-oxo-2h-chromen-7-yl)oxy]methyl}benzoic acid

Structural Information

Molecular Formula
C25H20O5
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(=O)O)CC4=CC=CC=C4
InChI
InChI=1S/C25H20O5/c1-16-21-12-11-20(29-15-18-7-9-19(10-8-18)24(26)27)14-23(21)30-25(28)22(16)13-17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,26,27)
InChIKey
XYTMZIZVSLIKBW-UHFFFAOYSA-N
Compound name
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

400.13107 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13835 195.2
[M+Na]+ 423.12029 212.8
[M+NH4]+ 418.16489 202.5
[M+K]+ 439.09423 204.2
[M-H]- 399.12379 203.1
[M+Na-2H]- 421.10574 204.5
[M]+ 400.13052 200.2
[M]- 400.13162 200.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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