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]+ 351.122696 179.7
[M+Na]+ 373.104638 188.1
[M-H]- 349.108144 189.2
[M+NH4]+ 368.149243 195.0
[M+K]+ 389.078578 185.4
[M+H-H2O]+ 333.112680 171.9
[M+HCOO]- 395.113621 199.7
[M+CH3COO]- 409.129271 191.4
[M+Na-2H]- 371.090086 183.0
[M]+ 350.11487142 185.0
[M]- 350.11596858 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.