3,20-bis(ethylenedioxy)pregna-5,7-diene (C25H36O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3C(=CC=C4[C@@]3(CCC5(C4)OCCO5)C)[C@@H]1CC[C@@H]2C6(OCCO6)C

InChI

InChI=1S/C25H36O4/c1-22-10-11-25(28-14-15-29-25)16-17(22)4-5-18-19-6-7-21(24(3)26-12-13-27-24)23(19,2)9-8-20(18)22/h4-5,19-21H,6-16H2,1-3H3/t19-,20-,21-,22-,23-/m0/s1

InChIKey

CFZNXPSHLNMZGD-VUBDRERZSA-N

Compound name

(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

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]+	401.268626	193.2
[M+Na]+	423.250568	198.7
[M-H]-	399.254074	204.7
[M+NH4]+	418.295173	214.1
[M+K]+	439.224508	197.3
[M+H-H2O]+	383.258610	188.2
[M+HCOO]-	445.259551	198.9
[M+CH3COO]-	459.275201	202.1
[M+Na-2H]-	421.236016	191.6
[M]+	400.26080142	189.5
[M]-	400.26189858	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.268626

193.2

[M+Na]+

423.250568

198.7

[M-H]-

399.254074

204.7

[M+NH4]+

418.295173

214.1

[M+K]+

439.224508

197.3

[M+H-H2O]+

383.258610

188.2

[M+HCOO]-

445.259551

198.9

[M+CH3COO]-

459.275201

202.1

[M+Na-2H]-

421.236016

191.6

[M]+

400.26080142

189.5

[M]-

400.26189858

189.5

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

3,20-bis(ethylenedioxy)pregna-5,7-diene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe