Betamethasone acetate (C24H31FO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C

InChI

InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1

InChIKey

AKUJBENLRBOFTD-QZIXMDIESA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[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]+	435.217756	199.9
[M+Na]+	457.199698	207.4
[M-H]-	433.203204	201.0
[M+NH4]+	452.244303	220.9
[M+K]+	473.173638	202.8
[M+H-H2O]+	417.207740	195.2
[M+HCOO]-	479.208681	205.5
[M+CH3COO]-	493.224331	226.9
[M+Na-2H]-	455.185146	199.8
[M]+	434.20993142	198.5
[M]-	434.21102858	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.217756

199.9

[M+Na]+

457.199698

207.4

[M-H]-

433.203204

201.0

[M+NH4]+

452.244303

220.9

[M+K]+

473.173638

202.8

[M+H-H2O]+

417.207740

195.2

[M+HCOO]-

479.208681

205.5

[M+CH3COO]-

493.224331

226.9

[M+Na-2H]-

455.185146

199.8

[M]+

434.20993142

198.5

[M]-

434.21102858

198.5

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

Betamethasone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe