CID 1773162

4-(((3-benzyl-4,8-dimethyl-2-oxo-2h-chromen-7-yl)oxy)methyl)benzoic acid

Structural Information

Molecular Formula
C26H22O5
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=CC=C(C=C3)C(=O)O)CC4=CC=CC=C4
InChI
InChI=1S/C26H22O5/c1-16-21-12-13-23(30-15-19-8-10-20(11-9-19)25(27)28)17(2)24(21)31-26(29)22(16)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,27,28)
InChIKey
WMCRRCLOPCJDAM-UHFFFAOYSA-N
Compound name
4-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.14673 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15401 201.0
[M+Na]+ 437.13595 209.4
[M-H]- 413.13945 211.5
[M+NH4]+ 432.18055 210.0
[M+K]+ 453.10989 205.3
[M+H-H2O]+ 397.14399 190.3
[M+HCOO]- 459.14493 219.6
[M+CH3COO]- 473.16058 226.7
[M+Na-2H]- 435.12140 202.7
[M]+ 414.14618 206.1
[M]- 414.14728 206.1
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.