PubChemLite - 50717-99-2 (C24H32O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=CCC3C(C2CC1)CC[C@]4(C3CC[C@]4(C#C)OC(=O)C)C

InChI

InChI=1S/C24H32O3/c1-5-24(27-16(3)25)14-12-22-21-9-7-17-15-18(26-6-2)8-10-19(17)20(21)11-13-23(22,24)4/h1,7,15,19-22H,6,8-14H2,2-4H3/t19?,20?,21?,22?,23-,24-/m0/s1

InChIKey

BKNXOKQXQDHUJC-IEACUXLISA-N

Compound name

[(13S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-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]+	369.24242	194.2
[M+Na]+	391.22436	203.9
[M-H]-	367.22786	197.1
[M+NH4]+	386.26896	213.2
[M+K]+	407.19830	191.3
[M+H-H2O]+	351.23240	182.3
[M+HCOO]-	413.23334	200.4
[M+CH3COO]-	427.24899	201.5
[M+Na-2H]-	389.20981	192.5
[M]+	368.23459	186.9
[M]-	368.23569	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.24242

194.2

[M+Na]+

391.22436

203.9

[M-H]-

367.22786

197.1

[M+NH4]+

386.26896

213.2

[M+K]+

407.19830

191.3

[M+H-H2O]+

351.23240

182.3

[M+HCOO]-

413.23334

200.4

[M+CH3COO]-

427.24899

201.5

[M+Na-2H]-

389.20981

192.5

[M]+

368.23459

186.9

[M]-

368.23569

186.9

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

50717-99-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe