PubChemLite - 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]+	477.26470	212.3
[M+Na]+	499.24664	217.2
[M+NH4]+	494.29124	222.0
[M+K]+	515.22058	207.2
[M-H]-	475.25014	209.7
[M+Na-2H]-	497.23209	213.1
[M]+	476.25687	212.4
[M]-	476.25797	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.26470

212.3

[M+Na]+

499.24664

217.2

[M+NH4]+

494.29124

222.0

[M+K]+

515.22058

207.2

[M-H]-

475.25014

209.7

[M+Na-2H]-

497.23209

213.1

[M]+

476.25687

212.4

[M]-

476.25797

212.4

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