PubChemLite - Drocinonide phosphate potassium (C24H36FO9P)

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)COP(=O)(O)O)C)O)F

InChI

InChI=1S/C24H36FO9P/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31/h13,15-17,19,27H,5-12H2,1-4H3,(H2,29,30,31)/t13-,15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

InChIKey

IFYQNZXTZLPPKV-QLRNAMTQSA-N

Compound name

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate

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]+	519.21535	212.7
[M+Na]+	541.19729	218.1
[M-H]-	517.20079	212.2
[M+NH4]+	536.24189	231.2
[M+K]+	557.17123	217.2
[M+H-H2O]+	501.20533	208.8
[M+HCOO]-	563.20627	215.2
[M+CH3COO]-	577.22192	238.7
[M+Na-2H]-	539.18274	214.9
[M]+	518.20752	212.5
[M]-	518.20862	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.21535

212.7

[M+Na]+

541.19729

218.1

[M-H]-

517.20079

212.2

[M+NH4]+

536.24189

231.2

[M+K]+

557.17123

217.2

[M+H-H2O]+

501.20533

208.8

[M+HCOO]-

563.20627

215.2

[M+CH3COO]-

577.22192

238.7

[M+Na-2H]-

539.18274

214.9

[M]+

518.20752

212.5

[M]-

518.20862

212.5

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

Drocinonide phosphate potassium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe