PubChemLite - Deprodone propionate (C24H32O5)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)C

InChI

InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1

InChIKey

DRSFVGQMPYTGJY-GNSLJVCWSA-N

Compound name

[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

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]+	401.23226	196.4
[M+Na]+	423.21420	203.7
[M+NH4]+	418.25880	207.2
[M+K]+	439.18814	194.6
[M-H]-	399.21770	196.5
[M+Na-2H]-	421.19965	198.2
[M]+	400.22443	197.6
[M]-	400.22553	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

196.4

[M+Na]+

423.21420

203.7

[M+NH4]+

418.25880

207.2

[M+K]+

439.18814

194.6

[M-H]-

399.21770

196.5

[M+Na-2H]-

421.19965

198.2

[M]+

400.22443

197.6

[M]-

400.22553

197.6

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

Deprodone propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe