CID 6433797

Karatavic acid

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]+ 397.20094 192.5
[M+Na]+ 419.18288 198.5
[M-H]- 395.18638 196.7
[M+NH4]+ 414.22748 201.8
[M+K]+ 435.15682 196.2
[M+H-H2O]+ 379.19092 187.9
[M+HCOO]- 441.19186 206.0
[M+CH3COO]- 455.20751 216.1
[M+Na-2H]- 417.16833 192.1
[M]+ 396.19311 189.2
[M]- 396.19421 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.