PubChemLite - Dexamethasone 21-methanesulfonate (C23H31FO7S)

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)C)O)C)O)F)C

InChI

InChI=1S/C23H31FO7S/c1-13-9-17-16-6-5-14-10-15(25)7-8-20(14,2)22(16,24)18(26)11-21(17,3)23(13,28)19(27)12-31-32(4,29)30/h7-8,10,13,16-18,26,28H,5-6,9,11-12H2,1-4H3/t13-,16+,17+,18+,20+,21+,22+,23+/m1/s1

InChIKey

ATNWRUJPJUBMHC-HOGMHMTRSA-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] methanesulfonate

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]+	471.18474	201.7
[M+Na]+	493.16668	208.7
[M-H]-	469.17018	201.6
[M+NH4]+	488.21128	221.3
[M+K]+	509.14062	205.2
[M+H-H2O]+	453.17472	198.8
[M+HCOO]-	515.17566	202.5
[M+CH3COO]-	529.19131	229.3
[M+Na-2H]-	491.15213	206.4
[M]+	470.17691	204.5
[M]-	470.17801	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.18474

201.7

[M+Na]+

493.16668

208.7

[M-H]-

469.17018

201.6

[M+NH4]+

488.21128

221.3

[M+K]+

509.14062

205.2

[M+H-H2O]+

453.17472

198.8

[M+HCOO]-

515.17566

202.5

[M+CH3COO]-

529.19131

229.3

[M+Na-2H]-

491.15213

206.4

[M]+

470.17691

204.5

[M]-

470.17801

204.5

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

Dexamethasone 21-methanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe