Penmesterol (C25H38O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)OC5CCCC5

InChI

InChI=1S/C25H38O2/c1-23-13-10-19(27-18-6-4-5-7-18)16-17(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h8,16,18,20-22,26H,4-7,9-15H2,1-3H3/t20-,21+,22+,23+,24+,25+/m1/s1

InChIKey

ZUBDXGHKAAMAAA-RFXJPFPRSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

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]+	371.294446	197.6
[M+Na]+	393.276388	201.7
[M-H]-	369.279894	203.4
[M+NH4]+	388.320993	221.1
[M+K]+	409.250328	194.5
[M+H-H2O]+	353.284430	190.1
[M+HCOO]-	415.285371	205.8
[M+CH3COO]-	429.301021	205.1
[M+Na-2H]-	391.261836	194.1
[M]+	370.28662142	190.0
[M]-	370.28771858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.294446

197.6

[M+Na]+

393.276388

201.7

[M-H]-

369.279894

203.4

[M+NH4]+

388.320993

221.1

[M+K]+

409.250328

194.5

[M+H-H2O]+

353.284430

190.1

[M+HCOO]-

415.285371

205.8

[M+CH3COO]-

429.301021

205.1

[M+Na-2H]-

391.261836

194.1

[M]+

370.28662142

190.0

[M]-

370.28771858

190.0

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

Penmesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe