PubChemLite - Mepitiostane (C25H40O2S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4(CCCC4)OC)CC[C@@H]5[C@@]3(C[C@@H]6[C@H](C5)S6)C

InChI

InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24-/m0/s1

InChIKey

IVDYZAAPOLNZKG-KWHRADDSSA-N

Compound name

(1S,2S,4R,6S,8S,11R,12S,15S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

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]+	405.28218	198.3
[M+Na]+	427.26412	207.2
[M+NH4]+	422.30872	213.9
[M+K]+	443.23806	196.6
[M-H]-	403.26762	209.8
[M+Na-2H]-	425.24957	203.6
[M]+	404.27435	204.9
[M]-	404.27545	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.28218

198.3

[M+Na]+

427.26412

207.2

[M+NH4]+

422.30872

213.9

[M+K]+

443.23806

196.6

[M-H]-

403.26762

209.8

[M+Na-2H]-

425.24957

203.6

[M]+

404.27435

204.9

[M]-

404.27545

204.9

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

Mepitiostane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe