PubChemLite - Nandrolone undecylate (C29H46O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C

InChI

InChI=1S/C29H46O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h20,23-27H,3-19H2,1-2H3/t23-,24+,25+,26-,27-,29-/m0/s1

InChIKey

GRAAWEGTURLYKP-MVTMSODMSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate

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]+	443.35198	217.8
[M+Na]+	465.33392	217.6
[M-H]-	441.33742	219.6
[M+NH4]+	460.37852	233.2
[M+K]+	481.30786	211.0
[M+H-H2O]+	425.34196	209.6
[M+HCOO]-	487.34290	224.5
[M+CH3COO]-	501.35855	235.1
[M+Na-2H]-	463.31937	211.5
[M]+	442.34415	214.6
[M]-	442.34525	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.35198

217.8

[M+Na]+

465.33392

217.6

[M-H]-

441.33742

219.6

[M+NH4]+

460.37852

233.2

[M+K]+

481.30786

211.0

[M+H-H2O]+

425.34196

209.6

[M+HCOO]-

487.34290

224.5

[M+CH3COO]-

501.35855

235.1

[M+Na-2H]-

463.31937

211.5

[M]+

442.34415

214.6

[M]-

442.34525

214.6

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

Nandrolone undecylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe