3beta,17-dihydroxypregn-5-en-20-one 3-formate (C22H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O4/c1-14(24)22(25)11-8-19-17-5-4-15-12-16(26-13-23)6-9-20(15,2)18(17)7-10-21(19,22)3/h4,13,16-19,25H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1

InChIKey

LIQRRNOQIKMVTQ-YRCTWBNTSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate

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]+	361.237346	189.0
[M+Na]+	383.219288	194.0
[M-H]-	359.222794	191.7
[M+NH4]+	378.263893	211.3
[M+K]+	399.193228	188.9
[M+H-H2O]+	343.227330	183.1
[M+HCOO]-	405.228271	196.9
[M+CH3COO]-	419.243921	214.6
[M+Na-2H]-	381.204736	189.0
[M]+	360.22952142	184.7
[M]-	360.23061858	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

189.0

[M+Na]+

383.219288

194.0

[M-H]-

359.222794

191.7

[M+NH4]+

378.263893

211.3

[M+K]+

399.193228

188.9

[M+H-H2O]+

343.227330

183.1

[M+HCOO]-

405.228271

196.9

[M+CH3COO]-

419.243921

214.6

[M+Na-2H]-

381.204736

189.0

[M]+

360.22952142

184.7

[M]-

360.23061858

184.7

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

3beta,17-dihydroxypregn-5-en-20-one 3-formate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe