58652-19-0 (C23H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@H]34)C)OC(=O)C

InChI

InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h12,17-18,20-21H,1,5-11H2,2-4H3/t17-,18-,20-,21+,22+,23+/m1/s1

InChIKey

YBBDZPBFRFPTJE-YQLZSBIMSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-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]+	371.221696	189.3
[M+Na]+	393.203638	194.1
[M-H]-	369.207144	193.3
[M+NH4]+	388.248243	209.9
[M+K]+	409.177578	189.1
[M+H-H2O]+	353.211680	183.6
[M+HCOO]-	415.212621	197.7
[M+CH3COO]-	429.228271	220.3
[M+Na-2H]-	391.189086	186.5
[M]+	370.21387142	184.8
[M]-	370.21496858	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.221696

189.3

[M+Na]+

393.203638

194.1

[M-H]-

369.207144

193.3

[M+NH4]+

388.248243

209.9

[M+K]+

409.177578

189.1

[M+H-H2O]+

353.211680

183.6

[M+HCOO]-

415.212621

197.7

[M+CH3COO]-

429.228271

220.3

[M+Na-2H]-

391.189086

186.5

[M]+

370.21387142

184.8

[M]-

370.21496858

184.8

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

58652-19-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe