PubChemLite - Paramethasone acetate (C24H31FO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1

InChIKey

HYRKAAMZBDSJFJ-LFDBJOOHSA-N

Compound name

[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-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]+	435.21776	202.0
[M+Na]+	457.19970	207.9
[M+NH4]+	452.24430	210.9
[M+K]+	473.17364	200.1
[M-H]-	433.20320	199.6
[M+Na-2H]-	455.18515	201.7
[M]+	434.20993	202.1
[M]-	434.21103	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.21776

202.0

[M+Na]+

457.19970

207.9

[M+NH4]+

452.24430

210.9

[M+K]+

473.17364

200.1

[M-H]-

433.20320

199.6

[M+Na-2H]-

455.18515

201.7

[M]+

434.20993

202.1

[M]-

434.21103

202.1

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

Paramethasone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe