PubChemLite - Dimethandrolone undecanoate (C31H50O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@H]34)C)C)C

InChI

InChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3/t21-,22+,25+,26+,27+,29-,30+,31+/m1/s1

InChIKey

FVICENFBEMJOCE-RTFNQGFNSA-N

Compound name

[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-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]+	471.38328	225.6
[M+Na]+	493.36522	226.3
[M-H]-	469.36872	227.7
[M+NH4]+	488.40982	240.5
[M+K]+	509.33916	219.5
[M+H-H2O]+	453.37326	217.9
[M+HCOO]-	515.37420	231.5
[M+CH3COO]-	529.38985	243.4
[M+Na-2H]-	491.35067	217.3
[M]+	470.37545	223.9
[M]-	470.37655	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.38328

225.6

[M+Na]+

493.36522

226.3

[M-H]-

469.36872

227.7

[M+NH4]+

488.40982

240.5

[M+K]+

509.33916

219.5

[M+H-H2O]+

453.37326

217.9

[M+HCOO]-

515.37420

231.5

[M+CH3COO]-

529.38985

243.4

[M+Na-2H]-

491.35067

217.3

[M]+

470.37545

223.9

[M]-

470.37655

223.9

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

Dimethandrolone undecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe