Oleagenin (C23H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@]34[C@@H]2CC[C@@](C3=O)([C@H](CC4)C5=CC(=O)OC5)C)O

InChI

InChI=1S/C23H32O4/c1-21-7-4-16(24)12-15(21)3-9-23-10-5-17(14-11-19(25)27-13-14)22(2,20(23)26)8-6-18(21)23/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,21+,22-,23+/m1/s1

InChIKey

WLKITKZNBMSWFH-PWJYONHCSA-N

Compound name

3-[(1S,4R,6S,9S,10R,13R,14R)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-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]+	373.237346	189.7
[M+Na]+	395.219288	194.0
[M-H]-	371.222794	195.0
[M+NH4]+	390.263893	210.0
[M+K]+	411.193228	189.3
[M+H-H2O]+	355.227330	181.8
[M+HCOO]-	417.228271	194.4
[M+CH3COO]-	431.243921	197.2
[M+Na-2H]-	393.204736	189.6
[M]+	372.22952142	182.4
[M]-	372.23061858	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.237346

189.7

[M+Na]+

395.219288

194.0

[M-H]-

371.222794

195.0

[M+NH4]+

390.263893

210.0

[M+K]+

411.193228

189.3

[M+H-H2O]+

355.227330

181.8

[M+HCOO]-

417.228271

194.4

[M+CH3COO]-

431.243921

197.2

[M+Na-2H]-

393.204736

189.6

[M]+

372.22952142

182.4

[M]-

372.23061858

182.4

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

Oleagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe