Fludrocortisone (C21H29FO5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F

InChI

InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

InChIKey

AAXVEMMRQDVLJB-BULBTXNYSA-N

Compound name

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-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]+	381.207176	190.4
[M+Na]+	403.189118	197.3
[M-H]-	379.192624	189.9
[M+NH4]+	398.233723	212.7
[M+K]+	419.163058	191.4
[M+H-H2O]+	363.197160	185.5
[M+HCOO]-	425.198101	194.7
[M+CH3COO]-	439.213751	213.5
[M+Na-2H]-	401.174566	191.1
[M]+	380.19935142	184.3
[M]-	380.20044858	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.207176

190.4

[M+Na]+

403.189118

197.3

[M-H]-

379.192624

189.9

[M+NH4]+

398.233723

212.7

[M+K]+

419.163058

191.4

[M+H-H2O]+

363.197160

185.5

[M+HCOO]-

425.198101

194.7

[M+CH3COO]-

439.213751

213.5

[M+Na-2H]-

401.174566

191.1

[M]+

380.19935142

184.3

[M]-

380.20044858

184.3

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

Fludrocortisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe