PubChemLite - (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]phenanthrene-17-carboxylic acid (C21H27FO5)

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

InChI

InChI=1S/C21H27FO5/c1-11-8-15-14-5-4-12-9-13(23)6-7-18(12,2)20(14,22)16(24)10-19(15,3)21(11,27)17(25)26/h6-7,9,11,14-16,24,27H,4-5,8,10H2,1-3H3,(H,25,26)/t11-,14+,15+,16+,18+,19+,20+,21+/m1/s1

InChIKey

PFAGPIFFRLDBRN-AFKBWYBQSA-N

Compound name

(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]phenanthrene-17-carboxylic 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]+	379.19155	187.5
[M+Na]+	401.17349	196.3
[M-H]-	377.17699	188.0
[M+NH4]+	396.21809	210.4
[M+K]+	417.14743	190.5
[M+H-H2O]+	361.18153	183.0
[M+HCOO]-	423.18247	193.3
[M+CH3COO]-	437.19812	214.4
[M+Na-2H]-	399.15894	188.9
[M]+	378.18372	183.4
[M]-	378.18482	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.19155

187.5

[M+Na]+

401.17349

196.3

[M-H]-

377.17699

188.0

[M+NH4]+

396.21809

210.4

[M+K]+

417.14743

190.5

[M+H-H2O]+

361.18153

183.0

[M+HCOO]-

423.18247

193.3

[M+CH3COO]-

437.19812

214.4

[M+Na-2H]-

399.15894

188.9

[M]+

378.18372

183.4

[M]-

378.18482

183.4

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

(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]phenanthrene-17-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe