PubChemLite - 3-epioleandrigenin (C25H36O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@@H](CC[C@@]4(C3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O

InChI

InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17-,18?,19?,20+,22+,23+,24-,25+/m1/s1

InChIKey

IWCNCUVTGOMGKG-YBHZWUQGSA-N

Compound name

[(3R,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-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]+	433.25848	204.0
[M+Na]+	455.24042	208.1
[M-H]-	431.24392	209.2
[M+NH4]+	450.28502	223.1
[M+K]+	471.21436	204.1
[M+H-H2O]+	415.24846	199.6
[M+HCOO]-	477.24940	208.0
[M+CH3COO]-	491.26505	210.8
[M+Na-2H]-	453.22587	200.3
[M]+	432.25065	199.1
[M]-	432.25175	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.25848

204.0

[M+Na]+

455.24042

208.1

[M-H]-

431.24392

209.2

[M+NH4]+

450.28502

223.1

[M+K]+

471.21436

204.1

[M+H-H2O]+

415.24846

199.6

[M+HCOO]-

477.24940

208.0

[M+CH3COO]-

491.26505

210.8

[M+Na-2H]-

453.22587

200.3

[M]+

432.25065

199.1

[M]-

432.25175

199.1

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

3-epioleandrigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe