CID 54675949

37542-24-8

Structural Information

Molecular Formula
C21H18O5
SMILES
CC1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=C(C=C3)C)\C(=O)OC)/OC2=O)O
InChI
InChI=1S/C21H18O5/c1-12-4-8-14(9-5-12)16-18(22)19(26-21(16)24)17(20(23)25-3)15-10-6-13(2)7-11-15/h4-11,22H,1-3H3/b19-17+
InChIKey
QDCOZQJSQYAOCF-HTXNQAPBSA-N
Compound name
methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12270 181.0
[M+Na]+ 373.10464 188.9
[M-H]- 349.10814 191.1
[M+NH4]+ 368.14924 193.9
[M+K]+ 389.07858 185.9
[M+H-H2O]+ 333.11268 173.7
[M+HCOO]- 395.11362 200.9
[M+CH3COO]- 409.12927 211.5
[M+Na-2H]- 371.09009 179.0
[M]+ 350.11487 183.8
[M]- 350.11597 183.8
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.