PubChemLite - Clobetasone butyrate (C26H32ClFO5)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)C)C)C(=O)CCl

InChI

InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1

InChIKey

FBRAWBYQGRLCEK-AVVSTMBFSA-N

Compound name

[(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate

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]+	479.19951	207.5
[M+Na]+	501.18145	215.0
[M+NH4]+	496.22605	218.6
[M+K]+	517.15539	203.4
[M-H]-	477.18495	206.2
[M+Na-2H]-	499.16690	210.1
[M]+	478.19168	208.7
[M]-	478.19278	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.19951

207.5

[M+Na]+

501.18145

215.0

[M+NH4]+

496.22605

218.6

[M+K]+

517.15539

203.4

[M-H]-

477.18495

206.2

[M+Na-2H]-

499.16690

210.1

[M]+

478.19168

208.7

[M]-

478.19278

208.7

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

Clobetasone butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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