CID 4418636

Methyl 4-{[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]methyl}benzoate

Structural Information

Molecular Formula
C22H20O5
SMILES
CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OCC4=CC=C(C=C4)C(=O)OC
InChI
InChI=1S/C22H20O5/c1-13-10-18(26-12-14-6-8-15(9-7-14)21(23)25-2)20-16-4-3-5-17(16)22(24)27-19(20)11-13/h6-11H,3-5,12H2,1-2H3
InChIKey
IQZUQZXNTFBYJB-UHFFFAOYSA-N
Compound name
methyl 4-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.13107 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13835 184.5
[M+Na]+ 387.12029 193.4
[M-H]- 363.12379 194.3
[M+NH4]+ 382.16489 199.6
[M+K]+ 403.09423 190.5
[M+H-H2O]+ 347.12833 176.8
[M+HCOO]- 409.12927 204.1
[M+CH3COO]- 423.14492 216.9
[M+Na-2H]- 385.10574 186.7
[M]+ 364.13052 190.6
[M]- 364.13162 190.6
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.