Acrocinonide (C24H29FO6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	433.202096	198.7
[M+Na]+	455.184038	207.0
[M-H]-	431.187544	201.9
[M+NH4]+	450.228643	219.6
[M+K]+	471.157978	202.3
[M+H-H2O]+	415.192080	194.2
[M+HCOO]-	477.193021	202.3
[M+CH3COO]-	491.208671	206.7
[M+Na-2H]-	453.169486	199.2
[M]+	432.19427142	197.3
[M]-	432.19536858	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.202096

198.7

[M+Na]+

455.184038

207.0

[M-H]-

431.187544

201.9

[M+NH4]+

450.228643

219.6

[M+K]+

471.157978

202.3

[M+H-H2O]+

415.192080

194.2

[M+HCOO]-

477.193021

202.3

[M+CH3COO]-

491.208671

206.7

[M+Na-2H]-

453.169486

199.2

[M]+

432.19427142

197.3

[M]-

432.19536858

197.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acrocinonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe