PubChemLite - Halcinonide (C24H32ClFO5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O)F

InChI

InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

InChIKey

MUQNGPZZQDCDFT-JNQJZLCISA-N

Compound name

(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-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]+	455.19951	200.8
[M+Na]+	477.18145	210.5
[M-H]-	453.18495	205.2
[M+NH4]+	472.22605	224.3
[M+K]+	493.15539	205.0
[M+H-H2O]+	437.18949	196.7
[M+HCOO]-	499.19043	200.1
[M+CH3COO]-	513.20608	209.1
[M+Na-2H]-	475.16690	201.3
[M]+	454.19168	201.4
[M]-	454.19278	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.19951

200.8

[M+Na]+

477.18145

210.5

[M-H]-

453.18495

205.2

[M+NH4]+

472.22605

224.3

[M+K]+

493.15539

205.0

[M+H-H2O]+

437.18949

196.7

[M+HCOO]-

499.19043

200.1

[M+CH3COO]-

513.20608

209.1

[M+Na-2H]-

475.16690

201.3

[M]+

454.19168

201.4

[M]-

454.19278

201.4

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

Halcinonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe