CID 1584938

Methyl 4-{[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}benzoate

Structural Information

Molecular Formula
C27H30O5
SMILES
CCCCCCC1=CC2=C(C=C1OCC3=CC=C(C=C3)C(=O)OC)OC(=O)C4=C2CCC4
InChI
InChI=1S/C27H30O5/c1-3-4-5-6-8-20-15-23-21-9-7-10-22(21)27(29)32-25(23)16-24(20)31-17-18-11-13-19(14-12-18)26(28)30-2/h11-16H,3-10,17H2,1-2H3
InChIKey
WUCNZFRISIUFQT-UHFFFAOYSA-N
Compound name
methyl 4-[(8-hexyl-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

434.20932 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21660 208.3
[M+Na]+ 457.19854 214.7
[M-H]- 433.20204 216.8
[M+NH4]+ 452.24314 220.3
[M+K]+ 473.17248 210.8
[M+H-H2O]+ 417.20658 199.4
[M+HCOO]- 479.20752 226.0
[M+CH3COO]- 493.22317 231.4
[M+Na-2H]- 455.18399 207.6
[M]+ 434.20877 215.8
[M]- 434.20987 215.8
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.