PubChemLite - (8r,9s,10r,13s,14s,17r)-17-(2-acetoxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl propionate (C26H36O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H36O6/c1-5-23(30)32-26(22(29)15-31-16(2)27)13-10-21-19-7-6-17-14-18(28)8-11-24(17,3)20(19)9-12-25(21,26)4/h14,19-21H,5-13,15H2,1-4H3/t19-,20+,21+,24+,25+,26+/m1/s1

InChIKey

MQWGWJYWPNVZHZ-MTVQHZRTSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

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]+	445.25848	207.2
[M+Na]+	467.24042	210.4
[M-H]-	443.24392	210.3
[M+NH4]+	462.28502	226.2
[M+K]+	483.21436	207.1
[M+H-H2O]+	427.24846	201.5
[M+HCOO]-	489.24940	213.8
[M+CH3COO]-	503.26505	231.9
[M+Na-2H]-	465.22587	204.6
[M]+	444.25065	206.3
[M]-	444.25175	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25848

207.2

[M+Na]+

467.24042

210.4

[M-H]-

443.24392

210.3

[M+NH4]+

462.28502

226.2

[M+K]+

483.21436

207.1

[M+H-H2O]+

427.24846

201.5

[M+HCOO]-

489.24940

213.8

[M+CH3COO]-

503.26505

231.9

[M+Na-2H]-

465.22587

204.6

[M]+

444.25065

206.3

[M]-

444.25175

206.3

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

(8r,9s,10r,13s,14s,17r)-17-(2-acetoxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe