Doxibetasol (C22H29FO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)C)O)C)O)F)C

InChI

InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1

InChIKey

IKGBPSZWCRRUQS-DTAAKRQUSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-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]+	377.212276	187.8
[M+Na]+	399.194218	196.7
[M-H]-	375.197724	189.5
[M+NH4]+	394.238823	211.6
[M+K]+	415.168158	190.7
[M+H-H2O]+	359.202260	182.6
[M+HCOO]-	421.203201	194.7
[M+CH3COO]-	435.218851	217.1
[M+Na-2H]-	397.179666	188.6
[M]+	376.20445142	184.0
[M]-	376.20554858	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.212276

187.8

[M+Na]+

399.194218

196.7

[M-H]-

375.197724

189.5

[M+NH4]+

394.238823

211.6

[M+K]+

415.168158

190.7

[M+H-H2O]+

359.202260

182.6

[M+HCOO]-

421.203201

194.7

[M+CH3COO]-

435.218851

217.1

[M+Na-2H]-

397.179666

188.6

[M]+

376.20445142

184.0

[M]-

376.20554858

184.0

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

Doxibetasol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe