PubChemLite - Drospirenone (C24H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C

InChI

InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1

InChIKey

METQSPRSQINEEU-HXCATZOESA-N

Compound name

(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-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]+	367.22676	193.2
[M+Na]+	389.20870	200.8
[M-H]-	365.21220	200.5
[M+NH4]+	384.25330	205.6
[M+K]+	405.18264	197.7
[M+H-H2O]+	349.21674	189.3
[M+HCOO]-	411.21768	194.5
[M+CH3COO]-	425.23333	199.5
[M+Na-2H]-	387.19415	190.4
[M]+	366.21893	194.5
[M]-	366.22003	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.22676

193.2

[M+Na]+

389.20870

200.8

[M-H]-

365.21220

200.5

[M+NH4]+

384.25330

205.6

[M+K]+

405.18264

197.7

[M+H-H2O]+

349.21674

189.3

[M+HCOO]-

411.21768

194.5

[M+CH3COO]-

425.23333

199.5

[M+Na-2H]-

387.19415

190.4

[M]+

366.21893

194.5

[M]-

366.22003

194.5

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

Drospirenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe