PubChemLite - Anagestone acetate (C24H36O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CCCC4)C

InChI

InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21-,22-,23-,24-/m0/s1

InChIKey

KDLNOQQQEBKBQM-DICPTYMLSA-N

Compound name

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

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]+	373.27373	194.0
[M+Na]+	395.25567	198.4
[M-H]-	371.25917	197.8
[M+NH4]+	390.30027	216.6
[M+K]+	411.22961	193.6
[M+H-H2O]+	355.26371	187.8
[M+HCOO]-	417.26465	201.6
[M+CH3COO]-	431.28030	220.8
[M+Na-2H]-	393.24112	191.9
[M]+	372.26590	189.8
[M]-	372.26700	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.27373

194.0

[M+Na]+

395.25567

198.4

[M-H]-

371.25917

197.8

[M+NH4]+

390.30027

216.6

[M+K]+

411.22961

193.6

[M+H-H2O]+

355.26371

187.8

[M+HCOO]-

417.26465

201.6

[M+CH3COO]-

431.28030

220.8

[M+Na-2H]-

393.24112

191.9

[M]+

372.26590

189.8

[M]-

372.26700

189.8

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

Anagestone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe