PubChemLite - (7r,8r,9s,13s,14s)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (C21H32O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(CCC(C2)(OC)OC)[C@@H]3[C@@H]1[C@@H]4CCC(=O)[C@]4(CC3)C

InChI

InChI=1S/C21H32O3/c1-13-11-14-12-21(23-3,24-4)10-8-15(14)16-7-9-20(2)17(19(13)16)5-6-18(20)22/h13,16-17,19H,5-12H2,1-4H3/t13-,16-,17+,19-,20+/m1/s1

InChIKey

RKALVZFWSBYRNC-HIHRSEIJSA-N

Compound name

(7R,8R,9S,13S,14S)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-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]+	333.24242	182.3
[M+Na]+	355.22436	188.0
[M-H]-	331.22786	186.7
[M+NH4]+	350.26896	205.1
[M+K]+	371.19830	183.2
[M+H-H2O]+	315.23240	175.8
[M+HCOO]-	377.23334	192.9
[M+CH3COO]-	391.24899	213.1
[M+Na-2H]-	353.20981	182.2
[M]+	332.23459	179.1
[M]-	332.23569	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

182.3

[M+Na]+

355.22436

188.0

[M-H]-

331.22786

186.7

[M+NH4]+

350.26896

205.1

[M+K]+

371.19830

183.2

[M+H-H2O]+

315.23240

175.8

[M+HCOO]-

377.23334

192.9

[M+CH3COO]-

391.24899

213.1

[M+Na-2H]-

353.20981

182.2

[M]+

332.23459

179.1

[M]-

332.23569

179.1

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

(7r,8r,9s,13s,14s)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe