Trilostane (C20H27NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C

InChI

InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1

InChIKey

KVJXBPDAXMEYOA-CXANFOAXSA-N

Compound name

(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

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]+	330.206376	173.6
[M+Na]+	352.188318	190.8
[M-H]-	328.191824	180.3
[M+NH4]+	347.232923	191.9
[M+K]+	368.162258	177.7
[M+H-H2O]+	312.196360	166.6
[M+HCOO]-	374.197301	179.7
[M+CH3COO]-	388.212951	183.9
[M+Na-2H]-	350.173766	178.6
[M]+	329.19855142	170.7
[M]-	329.19964858	170.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.206376

173.6

[M+Na]+

352.188318

190.8

[M-H]-

328.191824

180.3

[M+NH4]+

347.232923

191.9

[M+K]+

368.162258

177.7

[M+H-H2O]+

312.196360

166.6

[M+HCOO]-

374.197301

179.7

[M+CH3COO]-

388.212951

183.9

[M+Na-2H]-

350.173766

178.6

[M]+

329.19855142

170.7

[M]-

329.19964858

170.7

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

Trilostane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe