17alpha-acetoxy-16-methylene-pregn-4-en-3,20-dione (C24H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3/t19-,20+,21+,22+,23+,24+/m1/s1

InChIKey

XSNMCQGNVPSIQM-CKOZHMEPSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[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]+	385.237346	192.2
[M+Na]+	407.219288	197.9
[M-H]-	383.222794	196.3
[M+NH4]+	402.263893	214.3
[M+K]+	423.193228	192.8
[M+H-H2O]+	367.227330	186.7
[M+HCOO]-	429.228271	200.3
[M+CH3COO]-	443.243921	222.9
[M+Na-2H]-	405.204736	190.3
[M]+	384.22952142	188.7
[M]-	384.23061858	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.237346

192.2

[M+Na]+

407.219288

197.9

[M-H]-

383.222794

196.3

[M+NH4]+

402.263893

214.3

[M+K]+

423.193228

192.8

[M+H-H2O]+

367.227330

186.7

[M+HCOO]-

429.228271

200.3

[M+CH3COO]-

443.243921

222.9

[M+Na-2H]-

405.204736

190.3

[M]+

384.22952142

188.7

[M]-

384.23061858

188.7

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

17alpha-acetoxy-16-methylene-pregn-4-en-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe