PubChemLite - Ru24858 (C23H28FNO3)

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@H]1C(=O)CC#N)C)O)F)C

InChI

InChI=1S/C23H28FNO3/c1-13-10-17-16-5-4-14-11-15(26)6-8-22(14,3)23(16,24)19(28)12-21(17,2)20(13)18(27)7-9-25/h6,8,11,13,16-17,19-20,28H,4-5,7,10,12H2,1-3H3/t13-,16+,17+,19+,20-,21+,22+,23+/m1/s1

InChIKey

LQHIJOQODVGHSE-UCMWIJGCSA-N

Compound name

3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile

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]+	386.21260	192.8
[M+Na]+	408.19454	204.9
[M-H]-	384.19804	195.4
[M+NH4]+	403.23914	213.0
[M+K]+	424.16848	192.0
[M+H-H2O]+	368.20258	181.3
[M+HCOO]-	430.20352	199.3
[M+CH3COO]-	444.21917	229.2
[M+Na-2H]-	406.17999	192.0
[M]+	385.20477	184.5
[M]-	385.20587	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.21260

192.8

[M+Na]+

408.19454

204.9

[M-H]-

384.19804

195.4

[M+NH4]+

403.23914

213.0

[M+K]+

424.16848

192.0

[M+H-H2O]+

368.20258

181.3

[M+HCOO]-

430.20352

199.3

[M+CH3COO]-

444.21917

229.2

[M+Na-2H]-

406.17999

192.0

[M]+

385.20477

184.5

[M]-

385.20587

184.5

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

Ru24858

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe