PubChemLite - Azacosterol (C25H44N2O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(C)CCCN(C)C)CC=C4[C@@]3(CC[C@@H](C4)O)C

InChI

InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3/t19-,20-,21-,22-,23-,24-,25-/m0/s1

InChIKey

FMTFZYKYVZBISL-HUVRVWIJSA-N

Compound name

(3S,8R,9S,10R,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	389.35265	199.2
[M+Na]+	411.33459	200.1
[M-H]-	387.33809	203.2
[M+NH4]+	406.37919	219.2
[M+K]+	427.30853	196.0
[M+H-H2O]+	371.34263	191.6
[M+HCOO]-	433.34357	209.2
[M+CH3COO]-	447.35922	234.2
[M+Na-2H]-	409.32004	196.6
[M]+	388.34482	193.7
[M]-	388.34592	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.35265

199.2

[M+Na]+

411.33459

200.1

[M-H]-

387.33809

203.2

[M+NH4]+

406.37919

219.2

[M+K]+

427.30853

196.0

[M+H-H2O]+

371.34263

191.6

[M+HCOO]-

433.34357

209.2

[M+CH3COO]-

447.35922

234.2

[M+Na-2H]-

409.32004

196.6

[M]+

388.34482

193.7

[M]-

388.34592

193.7

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

Azacosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe