PubChemLite - Fluocortin (C22H27FO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)C(=O)O)C)O)C)F

InChI

InChI=1S/C22H27FO5/c1-10-6-13-12-8-15(23)14-7-11(24)4-5-21(14,2)18(12)16(25)9-22(13,3)17(10)19(26)20(27)28/h4-5,7,10,12-13,15-18,25H,6,8-9H2,1-3H3,(H,27,28)/t10-,12+,13+,15+,16+,17-,18-,21+,22+/m1/s1

InChIKey

PUWHHWCHAVXSIG-NCLPIGKXSA-N

Compound name

2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid

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]+	391.19155	190.3
[M+Na]+	413.17349	197.1
[M-H]-	389.17699	191.5
[M+NH4]+	408.21809	209.4
[M+K]+	429.14743	191.9
[M+H-H2O]+	373.18153	185.3
[M+HCOO]-	435.18247	196.4
[M+CH3COO]-	449.19812	221.5
[M+Na-2H]-	411.15894	187.2
[M]+	390.18372	185.9
[M]-	390.18482	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.19155

190.3

[M+Na]+

413.17349

197.1

[M-H]-

389.17699

191.5

[M+NH4]+

408.21809

209.4

[M+K]+

429.14743

191.9

[M+H-H2O]+

373.18153

185.3

[M+HCOO]-

435.18247

196.4

[M+CH3COO]-

449.19812

221.5

[M+Na-2H]-

411.15894

187.2

[M]+

390.18372

185.9

[M]-

390.18482

185.9

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

Fluocortin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe