PubChemLite - Danazol (C22H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5

InChI

InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

InChIKey

POZRVZJJTULAOH-LHZXLZLDSA-N

Compound name

(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

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]+	338.21148	182.9
[M+Na]+	360.19342	192.8
[M+NH4]+	355.23802	192.4
[M+K]+	376.16736	180.6
[M-H]-	336.19692	178.0
[M+Na-2H]-	358.17887	182.5
[M]+	337.20365	182.6
[M]-	337.20475	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.21148

182.9

[M+Na]+

360.19342

192.8

[M+NH4]+

355.23802

192.4

[M+K]+

376.16736

180.6

[M-H]-

336.19692

178.0

[M+Na-2H]-

358.17887

182.5

[M]+

337.20365

182.6

[M]-

337.20475

182.6

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

Danazol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe