Betamethasone valerate (C27H37FO6)

Structural Information

Molecular Formula

SMILES

CCCCC(=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)CO

InChI

InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1

InChIKey

SNHRLVCMMWUAJD-SUYDQAKGSA-N

Compound name

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

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]+	477.264696	212.5
[M+Na]+	499.246638	218.5
[M-H]-	475.250144	212.8
[M+NH4]+	494.291243	231.6
[M+K]+	515.220578	213.5
[M+H-H2O]+	459.254680	207.2
[M+HCOO]-	521.255621	216.9
[M+CH3COO]-	535.271271	235.4
[M+Na-2H]-	497.232086	210.9
[M]+	476.25687142	211.9
[M]-	476.25796858	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.264696

212.5

[M+Na]+

499.246638

218.5

[M-H]-

475.250144

212.8

[M+NH4]+

494.291243

231.6

[M+K]+

515.220578

213.5

[M+H-H2O]+

459.254680

207.2

[M+HCOO]-

521.255621

216.9

[M+CH3COO]-

535.271271

235.4

[M+Na-2H]-

497.232086

210.9

[M]+

476.25687142

211.9

[M]-

476.25796858

211.9

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

Betamethasone valerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe