PubChemLite - Betamethasone benzoate (C29H33FO6)

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)CO)OC(=O)C5=CC=CC=C5)C)O)F)C

InChI

InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1

InChIKey

SOQJPQZCPBDOMF-YCUXZELOSA-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] benzoate

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]+	497.23338	218.9
[M+Na]+	519.21532	225.3
[M-H]-	495.21882	222.7
[M+NH4]+	514.25992	236.5
[M+K]+	535.18926	219.9
[M+H-H2O]+	479.22336	210.6
[M+HCOO]-	541.22430	224.0
[M+CH3COO]-	555.23995	237.5
[M+Na-2H]-	517.20077	217.4
[M]+	496.22555	216.4
[M]-	496.22665	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.23338

218.9

[M+Na]+

519.21532

225.3

[M-H]-

495.21882

222.7

[M+NH4]+

514.25992

236.5

[M+K]+

535.18926

219.9

[M+H-H2O]+

479.22336

210.6

[M+HCOO]-

541.22430

224.0

[M+CH3COO]-

555.23995

237.5

[M+Na-2H]-

517.20077

217.4

[M]+

496.22555

216.4

[M]-

496.22665

216.4

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

Betamethasone benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe