PubChemLite - 21-carboxy dexamethasone (C22H27FO6)

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)C(=O)O)O)C)O)F)C

InChI

InChI=1S/C22H27FO6/c1-11-8-15-14-5-4-12-9-13(24)6-7-19(12,2)21(14,23)16(25)10-20(15,3)22(11,29)17(26)18(27)28/h6-7,9,11,14-16,25,29H,4-5,8,10H2,1-3H3,(H,27,28)/t11-,14+,15+,16+,19+,20+,21+,22+/m1/s1

InChIKey

HJQXVITYEPBWQP-LODYHXIVSA-N

Compound name

2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoacetic acid

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]+	407.18645	192.5
[M+Na]+	429.16839	200.4
[M-H]-	405.17189	192.6
[M+NH4]+	424.21299	213.9
[M+K]+	445.14233	195.5
[M+H-H2O]+	389.17643	188.5
[M+HCOO]-	451.17737	197.2
[M+CH3COO]-	465.19302	219.9
[M+Na-2H]-	427.15384	192.9
[M]+	406.17862	188.9
[M]-	406.17972	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18645

192.5

[M+Na]+

429.16839

200.4

[M-H]-

405.17189

192.6

[M+NH4]+

424.21299

213.9

[M+K]+

445.14233

195.5

[M+H-H2O]+

389.17643

188.5

[M+HCOO]-

451.17737

197.2

[M+CH3COO]-

465.19302

219.9

[M+Na-2H]-

427.15384

192.9

[M]+

406.17862

188.9

[M]-

406.17972

188.9

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

21-carboxy dexamethasone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe