PubChemLite - Testosterone ketolaurate (C31H48O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H48O4/c1-4-5-6-7-8-9-10-11-23(32)21-29(34)35-28-15-14-26-25-13-12-22-20-24(33)16-18-30(22,2)27(25)17-19-31(26,28)3/h20,25-28H,4-19,21H2,1-3H3/t25-,26-,27-,28-,30-,31-/m0/s1

InChIKey

LTGBMQYUNNUCHA-DQUDHZTESA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-oxododecanoate

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]+	485.36254	227.0
[M+Na]+	507.34448	226.9
[M-H]-	483.34798	228.6
[M+NH4]+	502.38908	242.4
[M+K]+	523.31842	220.8
[M+H-H2O]+	467.35252	219.3
[M+HCOO]-	529.35346	232.3
[M+CH3COO]-	543.36911	242.6
[M+Na-2H]-	505.32993	220.4
[M]+	484.35471	225.1
[M]-	484.35581	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.36254

227.0

[M+Na]+

507.34448

226.9

[M-H]-

483.34798

228.6

[M+NH4]+

502.38908

242.4

[M+K]+

523.31842

220.8

[M+H-H2O]+

467.35252

219.3

[M+HCOO]-

529.35346

232.3

[M+CH3COO]-

543.36911

242.6

[M+Na-2H]-

505.32993

220.4

[M]+

484.35471

225.1

[M]-

484.35581

225.1

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

Testosterone ketolaurate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe