PubChemLite - Dexamethasone sodium sulfate (C22H29FO8S)

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

InChI

InChI=1S/C22H29FO8S/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

InChIKey

URGVZGFGWFYRGP-CXSFZGCWSA-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-oxoethyl] hydrogen sulfate

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]+	473.16398	200.8
[M+Na]+	495.14592	207.6
[M-H]-	471.14942	199.4
[M+NH4]+	490.19052	219.5
[M+K]+	511.11986	204.3
[M+H-H2O]+	455.15396	198.6
[M+HCOO]-	517.15490	200.6
[M+CH3COO]-	531.17055	226.9
[M+Na-2H]-	493.13137	206.5
[M]+	472.15615	203.3
[M]-	472.15725	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16398

200.8

[M+Na]+

495.14592

207.6

[M-H]-

471.14942

199.4

[M+NH4]+

490.19052

219.5

[M+K]+

511.11986

204.3

[M+H-H2O]+

455.15396

198.6

[M+HCOO]-

517.15490

200.6

[M+CH3COO]-

531.17055

226.9

[M+Na-2H]-

493.13137

206.5

[M]+

472.15615

203.3

[M]-

472.15725

203.3

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

Dexamethasone sodium sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe