31981-44-9 (C22H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)OC(=O)C

InChI

InChI=1S/C22H30O4/c1-13(23)22(26-14(2)24)11-9-20-19-6-4-15-12-16(25)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20H,4-11H2,1-3H3/t17-,18+,19+,20-,21-,22-/m0/s1

InChIKey

MTSLFKWJINJVBO-ZCPXKWAGSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[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]+	359.221696	187.5
[M+Na]+	381.203638	191.7
[M-H]-	357.207144	191.4
[M+NH4]+	376.248243	208.5
[M+K]+	397.177578	187.4
[M+H-H2O]+	341.211680	181.5
[M+HCOO]-	403.212621	196.2
[M+CH3COO]-	417.228271	216.7
[M+Na-2H]-	379.189086	185.7
[M]+	358.21387142	183.0
[M]-	358.21496858	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.221696

187.5

[M+Na]+

381.203638

191.7

[M-H]-

357.207144

191.4

[M+NH4]+

376.248243

208.5

[M+K]+

397.177578

187.4

[M+H-H2O]+

341.211680

181.5

[M+HCOO]-

403.212621

196.2

[M+CH3COO]-

417.228271

216.7

[M+Na-2H]-

379.189086

185.7

[M]+

358.21387142

183.0

[M]-

358.21496858

183.0

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

31981-44-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe