CID 11743529

Acrocinonide

Structural Information

Molecular Formula
C24H29FO6
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)C=C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI
InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15-,16-,17-,19+,20?,21-,22-,23-,24+/m0/s1
InChIKey
JGSKXHVNDZFORI-DZPDXEKMSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12R,13S)-6-ethenyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

432.19482 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.20210 198.7
[M+Na]+ 455.18404 207.0
[M-H]- 431.18754 201.9
[M+NH4]+ 450.22864 219.6
[M+K]+ 471.15798 202.3
[M+H-H2O]+ 415.19208 194.2
[M+HCOO]- 477.19302 202.3
[M+CH3COO]- 491.20867 206.7
[M+Na-2H]- 453.16949 199.2
[M]+ 432.19427 197.3
[M]- 432.19537 197.3
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

patents stripe