17beta-hydroxyandrost-4-en-3-one decanoylglycolate (C31H48O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H48O5/c1-4-5-6-7-8-9-10-11-26(33)28(34)29(35)36-27-15-14-24-23-13-12-21-20-22(32)16-18-30(21,2)25(23)17-19-31(24,27)3/h20,23-25,27-28,34H,4-19H2,1-3H3/t23-,24-,25-,27-,28?,30-,31-/m0/s1

InChIKey

GFNGHNQLACFSPX-GHJVWEBLSA-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] 2-hydroxy-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]+	501.357476	229.2
[M+Na]+	523.339418	228.2
[M-H]-	499.342924	229.3
[M+NH4]+	518.384023	243.1
[M+K]+	539.313358	222.8
[M+H-H2O]+	483.347460	222.5
[M+HCOO]-	545.348401	232.0
[M+CH3COO]-	559.364051	243.4
[M+Na-2H]-	521.324866	221.8
[M]+	500.34965142	226.6
[M]-	500.35074858	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.357476

229.2

[M+Na]+

523.339418

228.2

[M-H]-

499.342924

229.3

[M+NH4]+

518.384023

243.1

[M+K]+

539.313358

222.8

[M+H-H2O]+

483.347460

222.5

[M+HCOO]-

545.348401

232.0

[M+CH3COO]-

559.364051

243.4

[M+Na-2H]-

521.324866

221.8

[M]+

500.34965142

226.6

[M]-

500.35074858

226.6

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

17beta-hydroxyandrost-4-en-3-one decanoylglycolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe