PubChemLite - Drospirenone 6-ene (C23H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5[C@@]46CCC(=O)O6)C

InChI

InChI=1S/C23H28O3/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)20(15)16-12-18(16)23(22)10-7-19(25)26-23/h3-4,11,15-18,20H,5-10,12H2,1-2H3/t15-,16-,17+,18+,20-,21+,22+,23+/m1/s1

InChIKey

OMQDQOBQNOHRKO-PJPXKQQPSA-N

Compound name

(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione

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]+	353.21114	186.2
[M+Na]+	375.19308	195.8
[M-H]-	351.19658	194.8
[M+NH4]+	370.23768	206.0
[M+K]+	391.16702	190.8
[M+H-H2O]+	335.20112	180.8
[M+HCOO]-	397.20206	193.6
[M+CH3COO]-	411.21771	195.7
[M+Na-2H]-	373.17853	186.2
[M]+	352.20331	185.6
[M]-	352.20441	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.21114

186.2

[M+Na]+

375.19308

195.8

[M-H]-

351.19658

194.8

[M+NH4]+

370.23768

206.0

[M+K]+

391.16702

190.8

[M+H-H2O]+

335.20112

180.8

[M+HCOO]-

397.20206

193.6

[M+CH3COO]-

411.21771

195.7

[M+Na-2H]-

373.17853

186.2

[M]+

352.20331

185.6

[M]-

352.20441

185.6

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

Drospirenone 6-ene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe