PubChemLite - Nandrolone cyclotate (C28H38O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C45CCC(CC4)(C=C5)C)CCC6=CC(=O)CC[C@H]36

InChI

InChI=1S/C28H38O3/c1-26-11-14-28(15-12-26,16-13-26)25(30)31-24-8-7-23-22-5-3-18-17-19(29)4-6-20(18)21(22)9-10-27(23,24)2/h11,14,17,20-24H,3-10,12-13,15-16H2,1-2H3/t20-,21+,22+,23-,24-,26?,27-,28?/m0/s1

InChIKey

REACBNMPQDINOF-YBBIQVIJSA-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] 4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate

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]+	423.28938	209.8
[M+Na]+	445.27132	217.0
[M+NH4]+	440.31592	224.7
[M+K]+	461.24526	204.3
[M-H]-	421.27482	210.5
[M+Na-2H]-	443.25677	206.2
[M]+	422.28155	211.4
[M]-	422.28265	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.28938

209.8

[M+Na]+

445.27132

217.0

[M+NH4]+

440.31592

224.7

[M+K]+

461.24526

204.3

[M-H]-

421.27482

210.5

[M+Na-2H]-

443.25677

206.2

[M]+

422.28155

211.4

[M]-

422.28265

211.4

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

Nandrolone cyclotate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe