PubChemLite - Dtxsid801035711 (C24H33FO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)COC(=O)C)C)O)C)F

InChI

InChI=1S/C24H33FO5/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-23(17,3)22(15)19(28)10-24(16,4)21(12)20(29)11-30-13(2)26/h8,12,15-16,18-19,21-22,28H,5-7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22-,23+,24+/m1/s1

InChIKey

JXJAJSNUTGVHEG-WLDNQIQOSA-N

Compound name

[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	421.23848	199.9
[M+Na]+	443.22042	205.2
[M-H]-	419.22392	201.5
[M+NH4]+	438.26502	218.3
[M+K]+	459.19436	200.4
[M+H-H2O]+	403.22846	194.2
[M+HCOO]-	465.22940	205.2
[M+CH3COO]-	479.24505	229.2
[M+Na-2H]-	441.20587	195.2
[M]+	420.23065	196.1
[M]-	420.23175	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.23848

199.9

[M+Na]+

443.22042

205.2

[M-H]-

419.22392

201.5

[M+NH4]+

438.26502

218.3

[M+K]+

459.19436

200.4

[M+H-H2O]+

403.22846

194.2

[M+HCOO]-

465.22940

205.2

[M+CH3COO]-

479.24505

229.2

[M+Na-2H]-

441.20587

195.2

[M]+

420.23065

196.1

[M]-

420.23175

196.1

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

Dtxsid801035711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe