PubChemLite - 5alpha-pregnane-3,6,20-trione (C21H30O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h14-18H,4-11H2,1-3H3/t14-,15+,16-,17-,18+,20+,21+/m0/s1

InChIKey

MRURHGKZPVRRKA-UBYIZVQESA-N

Compound name

(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

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]+	331.22676	180.7
[M+Na]+	353.20870	185.7
[M-H]-	329.21220	184.7
[M+NH4]+	348.25330	203.1
[M+K]+	369.18264	180.4
[M+H-H2O]+	313.21674	174.9
[M+HCOO]-	375.21768	189.1
[M+CH3COO]-	389.23333	213.1
[M+Na-2H]-	351.19415	178.6
[M]+	330.21893	174.0
[M]-	330.22003	174.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

180.7

[M+Na]+

353.20870

185.7

[M-H]-

329.21220

184.7

[M+NH4]+

348.25330

203.1

[M+K]+

369.18264

180.4

[M+H-H2O]+

313.21674

174.9

[M+HCOO]-

375.21768

189.1

[M+CH3COO]-

389.23333

213.1

[M+Na-2H]-

351.19415

178.6

[M]+

330.21893

174.0

[M]-

330.22003

174.0

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

5alpha-pregnane-3,6,20-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe