Amelometasone (C26H35FO6)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)COC

InChI

InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1

InChIKey

ZMYGOSBRLPSJNB-SOMXGXJRSA-N

Compound name

[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-methoxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

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]+	463.249036	207.3
[M+Na]+	485.230978	214.1
[M-H]-	461.234484	209.1
[M+NH4]+	480.275583	227.7
[M+K]+	501.204918	209.9
[M+H-H2O]+	445.239020	201.7
[M+HCOO]-	507.239961	213.6
[M+CH3COO]-	521.255611	234.6
[M+Na-2H]-	483.216426	206.5
[M]+	462.24121142	208.0
[M]-	462.24230858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.249036

207.3

[M+Na]+

485.230978

214.1

[M-H]-

461.234484

209.1

[M+NH4]+

480.275583

227.7

[M+K]+

501.204918

209.9

[M+H-H2O]+

445.239020

201.7

[M+HCOO]-

507.239961

213.6

[M+CH3COO]-

521.255611

234.6

[M+Na-2H]-

483.216426

206.5

[M]+

462.24121142

208.0

[M]-

462.24230858

208.0

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

Amelometasone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe