CID 4220856

3-(2,3-dimethyl-2-{[(2-oxo-2h-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoic acid

Structural Information

Molecular Formula
C24H30O5
SMILES
CC1CCC(=C(C)C)C(C1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)O
InChI
InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)
InChIKey
CVWWNYPTZYQCSE-UHFFFAOYSA-N
Compound name
3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

17
Patents

398.20932 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 195.9
[M+Na]+ 421.19854 201.5
[M-H]- 397.20204 202.0
[M+NH4]+ 416.24314 208.0
[M+K]+ 437.17248 198.6
[M+H-H2O]+ 381.20658 188.0
[M+HCOO]- 443.20752 209.2
[M+CH3COO]- 457.22317 223.5
[M+Na-2H]- 419.18399 194.9
[M]+ 398.20877 197.8
[M]- 398.20987 197.8
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.