PubChemLite - Halobetasol (C22H27ClF2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)F)C)F

InChI

InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1

InChIKey

LEHFPXVYPMWYQD-XHIJKXOTSA-N

Compound name

(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-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]+	429.16388	194.1
[M+Na]+	451.14582	204.8
[M-H]-	427.14932	194.8
[M+NH4]+	446.19042	216.9
[M+K]+	467.11976	196.9
[M+H-H2O]+	411.15386	189.5
[M+HCOO]-	473.15480	195.9
[M+CH3COO]-	487.17045	224.4
[M+Na-2H]-	449.13127	193.8
[M]+	428.15605	192.0
[M]-	428.15715	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.16388

194.1

[M+Na]+

451.14582

204.8

[M-H]-

427.14932

194.8

[M+NH4]+

446.19042

216.9

[M+K]+

467.11976

196.9

[M+H-H2O]+

411.15386

189.5

[M+HCOO]-

473.15480

195.9

[M+CH3COO]-

487.17045

224.4

[M+Na-2H]-

449.13127

193.8

[M]+

428.15605

192.0

[M]-

428.15715

192.0

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

Halobetasol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe