CID 986535

Methyl 4-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}benzoate

Structural Information

Molecular Formula
C21H18O5
SMILES
COC(=O)C1=CC=C(C=C1)COC2=CC3=C(C=C2)C4=C(CCC4)C(=O)O3
InChI
InChI=1S/C21H18O5/c1-24-20(22)14-7-5-13(6-8-14)12-25-15-9-10-17-16-3-2-4-18(16)21(23)26-19(17)11-15/h5-11H,2-4,12H2,1H3
InChIKey
DJNFTCQTTKQPPR-UHFFFAOYSA-N
Compound name
methyl 4-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.11542 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12270 179.7
[M+Na]+ 373.10464 188.1
[M-H]- 349.10814 189.2
[M+NH4]+ 368.14924 195.0
[M+K]+ 389.07858 185.4
[M+H-H2O]+ 333.11268 171.9
[M+HCOO]- 395.11362 199.7
[M+CH3COO]- 409.12927 191.4
[M+Na-2H]- 371.09009 183.0
[M]+ 350.11487 185.0
[M]- 350.11597 185.0
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.