PubChemLite - (5z,7e)-(3s)-3-dihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one (C21H30O2)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

InChI

InChI=1S/C21H30O2/c1-14-6-9-18(23)13-17(14)8-7-16-5-4-12-21(3)19(15(2)22)10-11-20(16)21/h7-8,18-20,23H,1,4-6,9-13H2,2-3H3/b16-7+,17-8-/t18-,19+,20-,21+/m0/s1

InChIKey

PXXHJWCVGKGOFV-HTZBDNEZSA-N

Compound name

1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone

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]+	315.23186	180.4
[M+Na]+	337.21380	183.3
[M-H]-	313.21730	184.5
[M+NH4]+	332.25840	198.9
[M+K]+	353.18774	176.9
[M+H-H2O]+	297.22184	174.7
[M+HCOO]-	359.22278	191.2
[M+CH3COO]-	373.23843	205.4
[M+Na-2H]-	335.19925	175.1
[M]+	314.22403	170.5
[M]-	314.22513	170.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.23186

180.4

[M+Na]+

337.21380

183.3

[M-H]-

313.21730

184.5

[M+NH4]+

332.25840

198.9

[M+K]+

353.18774

176.9

[M+H-H2O]+

297.22184

174.7

[M+HCOO]-

359.22278

191.2

[M+CH3COO]-

373.23843

205.4

[M+Na-2H]-

335.19925

175.1

[M]+

314.22403

170.5

[M]-

314.22513

170.5

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

(5z,7e)-(3s)-3-dihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe