PubChemLite - (4.beta.,5.alpha.,17.beta.) -17-(acetyloxy)-4-chloro-5-hydroxy-3-oxoandrostane-2-carboxamide (C22H32ClNO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CC[C@@]4([C@@]3(CC(=C([C@@H]4Cl)O)C(=O)N)C)O)C

InChI

InChI=1S/C22H32ClNO5/c1-11(25)29-16-5-4-14-12-6-9-22(28)18(23)17(26)13(19(24)27)10-21(22,3)15(12)7-8-20(14,16)2/h12,14-16,18,26,28H,4-10H2,1-3H3,(H2,24,27)/t12?,14?,15?,16-,18-,20-,21+,22+/m0/s1

InChIKey

USECGRCCTFDFEP-VIWWLPSISA-N

Compound name

[(4S,5S,10R,13S,17S)-2-carbamoyl-4-chloro-3,5-dihydroxy-10,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-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]+	426.20418	198.0
[M+Na]+	448.18612	204.0
[M-H]-	424.18962	199.4
[M+NH4]+	443.23072	217.9
[M+K]+	464.16006	198.4
[M+H-H2O]+	408.19416	195.3
[M+HCOO]-	470.19510	199.8
[M+CH3COO]-	484.21075	226.1
[M+Na-2H]-	446.17157	196.1
[M]+	425.19635	194.9
[M]-	425.19745	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.20418

198.0

[M+Na]+

448.18612

204.0

[M-H]-

424.18962

199.4

[M+NH4]+

443.23072

217.9

[M+K]+

464.16006

198.4

[M+H-H2O]+

408.19416

195.3

[M+HCOO]-

470.19510

199.8

[M+CH3COO]-

484.21075

226.1

[M+Na-2H]-

446.17157

196.1

[M]+

425.19635

194.9

[M]-

425.19745

194.9

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

(4.beta.,5.alpha.,17.beta.) -17-(acetyloxy)-4-chloro-5-hydroxy-3-oxoandrostane-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe