PubChemLite - Prednienic acid (C20H26O5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)O)O)CCC4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18-,19-,20-/m0/s1

InChIKey

MCKJPJYRCPANCC-XLXYOEISSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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]+	347.18528	182.0
[M+Na]+	369.16722	189.0
[M-H]-	345.17072	183.3
[M+NH4]+	364.21182	204.0
[M+K]+	385.14116	183.5
[M+H-H2O]+	329.17526	177.7
[M+HCOO]-	391.17620	189.3
[M+CH3COO]-	405.19185	207.7
[M+Na-2H]-	367.15267	183.4
[M]+	346.17745	177.4
[M]-	346.17855	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18528

182.0

[M+Na]+

369.16722

189.0

[M-H]-

345.17072

183.3

[M+NH4]+

364.21182

204.0

[M+K]+

385.14116

183.5

[M+H-H2O]+

329.17526

177.7

[M+HCOO]-

391.17620

189.3

[M+CH3COO]-

405.19185

207.7

[M+Na-2H]-

367.15267

183.4

[M]+

346.17745

177.4

[M]-

346.17855

177.4

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

Prednienic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe