CID 6433797

5-cycloundecene-1-carboxylic acid, 1,5-dimethyl-9-methylene-2-((2-oxo-2h-1-benzopyran-7-yl)oxy)-

Structural Information

Molecular Formula
C24H28O5
SMILES
C/C/1=C/CCC(=C)CCC(C(CC1)OC2=CC3=C(C=C2)C=CC(=O)O3)(C)C(=O)O
InChI
InChI=1S/C24H28O5/c1-16-5-4-6-17(2)13-14-24(3,23(26)27)21(11-7-16)28-19-10-8-18-9-12-22(25)29-20(18)15-19/h5,8-10,12,15,21H,2,4,6-7,11,13-14H2,1,3H3,(H,26,27)/b16-5-
InChIKey
WNKJSJGQYFLQJT-BNCCVWRVSA-N
Compound name
(5Z)-1,5-dimethyl-9-methylidene-2-(2-oxochromen-7-yl)oxycycloundec-5-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.19366 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.200936 192.5
[M+Na]+ 419.182878 198.5
[M-H]- 395.186384 196.7
[M+NH4]+ 414.227483 201.8
[M+K]+ 435.156818 196.2
[M+H-H2O]+ 379.190920 187.9
[M+HCOO]- 441.191861 206.0
[M+CH3COO]- 455.207511 216.1
[M+Na-2H]- 417.168326 192.1
[M]+ 396.19311142 189.2
[M]- 396.19420858 189.2
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

No patent data available for this compound.