PubChemLite - 1597-78-0 (C24H31FO5)

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)COC(=O)C)C)O)F)C

InChI

InChI=1S/C24H31FO5/c1-13-9-18-17-6-5-15-10-16(27)7-8-23(15,4)24(17,25)20(29)11-22(18,3)21(13)19(28)12-30-14(2)26/h7-8,10,13,17-18,20-21,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,20+,21-,22+,23+,24+/m1/s1

InChIKey

HRPWQACPJGPYRH-XHFUFBBFSA-N

Compound name

[2-[(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]-2-oxoethyl] acetate

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]+	419.22283	198.4
[M+Na]+	441.20477	205.2
[M-H]-	417.20827	200.5
[M+NH4]+	436.24937	218.8
[M+K]+	457.17871	200.3
[M+H-H2O]+	401.21281	192.7
[M+HCOO]-	463.21375	205.3
[M+CH3COO]-	477.22940	227.0
[M+Na-2H]-	439.19022	196.5
[M]+	418.21500	196.3
[M]-	418.21610	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.22283

198.4

[M+Na]+

441.20477

205.2

[M-H]-

417.20827

200.5

[M+NH4]+

436.24937

218.8

[M+K]+

457.17871

200.3

[M+H-H2O]+

401.21281

192.7

[M+HCOO]-

463.21375

205.3

[M+CH3COO]-

477.22940

227.0

[M+Na-2H]-

439.19022

196.5

[M]+

418.21500

196.3

[M]-

418.21610

196.3

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

1597-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe