PubChemLite - Asoprisnil (C28H35NO4)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)C5=CC=C(C=C5)/C=N/O

InChI

InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1

InChIKey

GJMNAFGEUJBOCE-MEQIQULJSA-N

Compound name

(8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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]+	450.26390	210.0
[M+Na]+	472.24584	214.8
[M-H]-	448.24934	217.2
[M+NH4]+	467.29044	226.9
[M+K]+	488.21978	208.8
[M+H-H2O]+	432.25388	200.4
[M+HCOO]-	494.25482	222.1
[M+CH3COO]-	508.27047	217.3
[M+Na-2H]-	470.23129	209.5
[M]+	449.25607	208.3
[M]-	449.25717	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.26390

210.0

[M+Na]+

472.24584

214.8

[M-H]-

448.24934

217.2

[M+NH4]+

467.29044

226.9

[M+K]+

488.21978

208.8

[M+H-H2O]+

432.25388

200.4

[M+HCOO]-

494.25482

222.1

[M+CH3COO]-

508.27047

217.3

[M+Na-2H]-

470.23129

209.5

[M]+

449.25607

208.3

[M]-

449.25717

208.3

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

Asoprisnil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe