PubChemLite - Canrenone (C22H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C

InChI

InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1

InChIKey

UJVLDDZCTMKXJK-WNHSNXHDSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

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]+	341.21114	184.1
[M+Na]+	363.19308	193.2
[M+NH4]+	358.23768	198.0
[M+K]+	379.16702	183.9
[M-H]-	339.19658	188.6
[M+Na-2H]-	361.17853	187.2
[M]+	340.20331	187.0
[M]-	340.20441	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.21114

184.1

[M+Na]+

363.19308

193.2

[M+NH4]+

358.23768

198.0

[M+K]+

379.16702

183.9

[M-H]-

339.19658

188.6

[M+Na-2H]-

361.17853

187.2

[M]+

340.20331

187.0

[M]-

340.20441

187.0

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

Canrenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe