PubChemLite - Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11b)- (C23H28Cl2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)O

InChI

InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1

InChIKey

YNNURTVKPVJVEI-KTPJVQSHSA-N

Compound name

[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	455.13866	198.8
[M+Na]+	477.12060	207.6
[M-H]-	453.12410	202.1
[M+NH4]+	472.16520	220.9
[M+K]+	493.09454	200.8
[M+H-H2O]+	437.12864	196.0
[M+HCOO]-	499.12958	198.8
[M+CH3COO]-	513.14523	227.1
[M+Na-2H]-	475.10605	199.3
[M]+	454.13083	201.3
[M]-	454.13193	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.13866

198.8

[M+Na]+

477.12060

207.6

[M-H]-

453.12410

202.1

[M+NH4]+

472.16520

220.9

[M+K]+

493.09454

200.8

[M+H-H2O]+

437.12864

196.0

[M+HCOO]-

499.12958

198.8

[M+CH3COO]-

513.14523

227.1

[M+Na-2H]-

475.10605

199.3

[M]+

454.13083

201.3

[M]-

454.13193

201.3

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

Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11b)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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