PubChemLite - Gestonorone (C20H28O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

GTFUITFQDGVJSK-XGXHKTLJSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

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]+	317.21114	177.9
[M+Na]+	339.19308	182.8
[M-H]-	315.19658	180.9
[M+NH4]+	334.23768	200.2
[M+K]+	355.16702	177.3
[M+H-H2O]+	299.20112	172.1
[M+HCOO]-	361.20206	186.5
[M+CH3COO]-	375.21771	186.6
[M+Na-2H]-	337.17853	177.4
[M]+	316.20331	170.9
[M]-	316.20441	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

177.9

[M+Na]+

339.19308

182.8

[M-H]-

315.19658

180.9

[M+NH4]+

334.23768

200.2

[M+K]+

355.16702

177.3

[M+H-H2O]+

299.20112

172.1

[M+HCOO]-

361.20206

186.5

[M+CH3COO]-

375.21771

186.6

[M+Na-2H]-

337.17853

177.4

[M]+

316.20331

170.9

[M]-

316.20441

170.9

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

Gestonorone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe