PubChemLite - Nandrolone benzoate (C25H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35

InChI

InChI=1S/C25H30O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,15,19-23H,7-14H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1

InChIKey

NZGKYNGOBSDZNY-YNFNDHOQSA-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] benzoate

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]+	379.22676	193.9
[M+Na]+	401.20870	196.9
[M-H]-	377.21220	200.6
[M+NH4]+	396.25330	211.5
[M+K]+	417.18264	190.8
[M+H-H2O]+	361.21674	184.9
[M+HCOO]-	423.21768	203.6
[M+CH3COO]-	437.23333	201.4
[M+Na-2H]-	399.19415	191.6
[M]+	378.21893	187.0
[M]-	378.22003	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.22676

193.9

[M+Na]+

401.20870

196.9

[M-H]-

377.21220

200.6

[M+NH4]+

396.25330

211.5

[M+K]+

417.18264

190.8

[M+H-H2O]+

361.21674

184.9

[M+HCOO]-

423.21768

203.6

[M+CH3COO]-

437.23333

201.4

[M+Na-2H]-

399.19415

191.6

[M]+

378.21893

187.0

[M]-

378.22003

187.0

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

Nandrolone benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe