PubChemLite - Apoptone (C21H32O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O

InChI

InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1

InChIKey

CKAXZOYFIHQCBN-JRRMKBMNSA-N

Compound name

(3R,5S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	317.24751	177.8
[M+Na]+	339.22945	185.6
[M+NH4]+	334.27405	187.1
[M+K]+	355.20339	172.3
[M-H]-	315.23295	171.6
[M+Na-2H]-	337.21490	177.3
[M]+	316.23968	176.6
[M]-	316.24078	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.24751

177.8

[M+Na]+

339.22945

185.6

[M+NH4]+

334.27405

187.1

[M+K]+

355.20339

172.3

[M-H]-

315.23295

171.6

[M+Na-2H]-

337.21490

177.3

[M]+

316.23968

176.6

[M]-

316.24078

176.6

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

Apoptone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe