CID 54675948

54805-66-2

Structural Information

Molecular Formula
C21H18O5
SMILES
CC1=CC(=CC=C1)C2=C(/C(=C(\C3=CC=CC(=C3)C)/C(=O)OC)/OC2=O)O
InChI
InChI=1S/C21H18O5/c1-12-6-4-8-14(10-12)16-18(22)19(26-21(16)24)17(20(23)25-3)15-9-5-7-13(2)11-15/h4-11,22H,1-3H3/b19-17-
InChIKey
RGESONYUZQQTPP-ZPHPHTNESA-N
Compound name
methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-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]+ 351.122696 181.0
[M+Na]+ 373.104638 188.9
[M-H]- 349.108144 191.1
[M+NH4]+ 368.149243 193.9
[M+K]+ 389.078578 185.9
[M+H-H2O]+ 333.112680 173.7
[M+HCOO]- 395.113621 200.9
[M+CH3COO]- 409.129271 211.5
[M+Na-2H]- 371.090086 179.0
[M]+ 350.11487142 183.8
[M]- 350.11596858 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.