CID 883302

428845-48-1

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1=CC2=C(C(=C(C(=O)O2)CC3=CC=CC=C3)C)C(=C1)OCC(=O)O
InChI
InChI=1S/C20H18O5/c1-12-8-16(24-11-18(21)22)19-13(2)15(20(23)25-17(19)9-12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKey
BUXSBYXHQMQTOF-UHFFFAOYSA-N
Compound name
2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

338.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 177.4
[M+Na]+ 361.10464 186.6
[M-H]- 337.10814 185.1
[M+NH4]+ 356.14924 190.2
[M+K]+ 377.07858 183.8
[M+H-H2O]+ 321.11268 169.0
[M+HCOO]- 383.11362 197.2
[M+CH3COO]- 397.12927 211.4
[M+Na-2H]- 359.09009 181.0
[M]+ 338.11487 183.1
[M]- 338.11597 183.1
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

patents stripe