2192-60-1 (C22H21F7O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1

InChIKey

VPKYJRGMBQKKDH-JEWRLFTDSA-N

Compound name

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

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]+	467.145156	209.3
[M+Na]+	489.127098	216.4
[M-H]-	465.130604	205.2
[M+NH4]+	484.171703	223.9
[M+K]+	505.101038	210.1
[M+H-H2O]+	449.135140	198.4
[M+HCOO]-	511.136081	209.6
[M+CH3COO]-	525.151731	233.2
[M+Na-2H]-	487.112546	208.8
[M]+	466.13733142	197.8
[M]-	466.13842858	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.145156

209.3

[M+Na]+

489.127098

216.4

[M-H]-

465.130604

205.2

[M+NH4]+

484.171703

223.9

[M+K]+

505.101038

210.1

[M+H-H2O]+

449.135140

198.4

[M+HCOO]-

511.136081

209.6

[M+CH3COO]-

525.151731

233.2

[M+Na-2H]-

487.112546

208.8

[M]+

466.13733142

197.8

[M]-

466.13842858

197.8

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

2192-60-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe