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

37
References

41
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 195.6
[M+Na]+ 421.19854 207.5
[M+NH4]+ 416.24314 202.8
[M+K]+ 437.17248 199.5
[M-H]- 397.20204 199.4
[M+Na-2H]- 419.18399 199.8
[M]+ 398.20877 198.4
[M]- 398.20987 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe