PubChemLite - [(8r,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (C27H38O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)C=C[C@]35C

InChI

InChI=1S/C27H38O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h13,15,17-18,21-24H,3-12,14,16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1

InChIKey

QPMSXPMLTYTHGM-ZLQWOROUSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

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]+	411.28938	207.5
[M+Na]+	433.27132	209.7
[M-H]-	409.27482	213.8
[M+NH4]+	428.31592	227.6
[M+K]+	449.24526	203.2
[M+H-H2O]+	393.27936	199.9
[M+HCOO]-	455.28030	215.8
[M+CH3COO]-	469.29595	214.1
[M+Na-2H]-	431.25677	201.4
[M]+	410.28155	201.0
[M]-	410.28265	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.28938

207.5

[M+Na]+

433.27132

209.7

[M-H]-

409.27482

213.8

[M+NH4]+

428.31592

227.6

[M+K]+

449.24526

203.2

[M+H-H2O]+

393.27936

199.9

[M+HCOO]-

455.28030

215.8

[M+CH3COO]-

469.29595

214.1

[M+Na-2H]-

431.25677

201.4

[M]+

410.28155

201.0

[M]-

410.28265

201.0

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,17s)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe