PubChemLite - (22e)-5alpha-fluorostigmast-2,22-dien-6-one (C29H45FO)

Structural Information

Molecular Formula

SMILES

CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC=CC4)C)F)C)C(C)C

InChI

InChI=1S/C29H45FO/c1-7-21(19(2)3)11-10-20(4)23-12-13-24-22-18-26(31)29(30)16-9-8-15-28(29,6)25(22)14-17-27(23,24)5/h8-11,19-25H,7,12-18H2,1-6H3/b11-10+/t20-,21-,22+,23-,24+,25+,27-,28-,29+/m1/s1

InChIKey

YCZYVOZQEKONED-TXUFYBMNSA-N

Compound name

(5R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-5-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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]+	429.35274	213.2
[M+Na]+	451.33468	215.3
[M-H]-	427.33818	214.4
[M+NH4]+	446.37928	233.3
[M+K]+	467.30862	208.2
[M+H-H2O]+	411.34272	205.4
[M+HCOO]-	473.34366	216.5
[M+CH3COO]-	487.35931	234.5
[M+Na-2H]-	449.32013	205.9
[M]+	428.34491	205.6
[M]-	428.34601	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.35274

213.2

[M+Na]+

451.33468

215.3

[M-H]-

427.33818

214.4

[M+NH4]+

446.37928

233.3

[M+K]+

467.30862

208.2

[M+H-H2O]+

411.34272

205.4

[M+HCOO]-

473.34366

216.5

[M+CH3COO]-

487.35931

234.5

[M+Na-2H]-

449.32013

205.9

[M]+

428.34491

205.6

[M]-

428.34601

205.6

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

(22e)-5alpha-fluorostigmast-2,22-dien-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe