PubChemLite - 1,2-dihydro dexamethasone (C22H31FO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,12,15-17,24,26,28H,4-8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

InChIKey

YYZXYYHUGHQGHI-CXSFZGCWSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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]+	395.22283	193.0
[M+Na]+	417.20477	200.3
[M-H]-	393.20827	192.7
[M+NH4]+	412.24937	215.1
[M+K]+	433.17871	194.4
[M+H-H2O]+	377.21281	188.5
[M+HCOO]-	439.21375	197.0
[M+CH3COO]-	453.22940	217.7
[M+Na-2H]-	415.19022	193.0
[M]+	394.21500	187.7
[M]-	394.21610	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.22283

193.0

[M+Na]+

417.20477

200.3

[M-H]-

393.20827

192.7

[M+NH4]+

412.24937

215.1

[M+K]+

433.17871

194.4

[M+H-H2O]+

377.21281

188.5

[M+HCOO]-

439.21375

197.0

[M+CH3COO]-

453.22940

217.7

[M+Na-2H]-

415.19022

193.0

[M]+

394.21500

187.7

[M]-

394.21610

187.7

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

1,2-dihydro dexamethasone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe