PubChemLite - Fludrocortisone acetate (C23H31FO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O

InChI

InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

InChIKey

SYWHXTATXSMDSB-GSLJADNHSA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

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]+	423.21776	198.7
[M+Na]+	445.19970	204.8
[M-H]-	421.20320	199.1
[M+NH4]+	440.24430	219.7
[M+K]+	461.17364	200.3
[M+H-H2O]+	405.20774	193.8
[M+HCOO]-	467.20868	203.1
[M+CH3COO]-	481.22433	223.2
[M+Na-2H]-	443.18515	198.4
[M]+	422.20993	195.1
[M]-	422.21103	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21776

198.7

[M+Na]+

445.19970

204.8

[M-H]-

421.20320

199.1

[M+NH4]+

440.24430

219.7

[M+K]+

461.17364

200.3

[M+H-H2O]+

405.20774

193.8

[M+HCOO]-

467.20868

203.1

[M+CH3COO]-

481.22433

223.2

[M+Na-2H]-

443.18515

198.4

[M]+

422.20993

195.1

[M]-

422.21103

195.1

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

Fludrocortisone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe