5106-48-9 (C23H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)OC(=O)C

InChI

InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h8,13,18,20H,5-7,9-12H2,1-4H3/t18-,20+,21+,22+,23+/m1/s1

InChIKey

PMKJTWXWJLVKNH-PMAMDCHESA-N

Compound name

[(8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-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]+	371.221696	189.9
[M+Na]+	393.203638	195.8
[M-H]-	369.207144	194.3
[M+NH4]+	388.248243	212.5
[M+K]+	409.177578	191.3
[M+H-H2O]+	353.211680	183.8
[M+HCOO]-	415.212621	199.7
[M+CH3COO]-	429.228271	218.9
[M+Na-2H]-	391.189086	189.7
[M]+	370.21387142	187.7
[M]-	370.21496858	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.221696

189.9

[M+Na]+

393.203638

195.8

[M-H]-

369.207144

194.3

[M+NH4]+

388.248243

212.5

[M+K]+

409.177578

191.3

[M+H-H2O]+

353.211680

183.8

[M+HCOO]-

415.212621

199.7

[M+CH3COO]-

429.228271

218.9

[M+Na-2H]-

391.189086

189.7

[M]+

370.21387142

187.7

[M]-

370.21496858

187.7

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

5106-48-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe