Drocinonide (C24H35FO6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F

InChI

InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3/t13-,15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

InChIKey

GZBONOYGBJSTHF-QLRNAMTQSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-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]+	439.249036	200.0
[M+Na]+	461.230978	207.4
[M-H]-	437.234484	202.4
[M+NH4]+	456.275583	222.4
[M+K]+	477.204918	203.5
[M+H-H2O]+	421.239020	196.0
[M+HCOO]-	483.239961	200.4
[M+CH3COO]-	497.255611	207.3
[M+Na-2H]-	459.216426	200.3
[M]+	438.24121142	197.1
[M]-	438.24230858	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.249036

200.0

[M+Na]+

461.230978

207.4

[M-H]-

437.234484

202.4

[M+NH4]+

456.275583

222.4

[M+K]+

477.204918

203.5

[M+H-H2O]+

421.239020

196.0

[M+HCOO]-

483.239961

200.4

[M+CH3COO]-

497.255611

207.3

[M+Na-2H]-

459.216426

200.3

[M]+

438.24121142

197.1

[M]-

438.24230858

197.1

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

Drocinonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe