CID 28417

Danazol

Structural Information

Molecular Formula
C22H27NO2
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

compound 2d structure
7
Annotation Hits

2813
References

23706
Patents

337.2042 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21148 183.1
[M+Na]+ 360.19342 196.3
[M-H]- 336.19692 185.6
[M+NH4]+ 355.23802 204.5
[M+K]+ 376.16736 181.3
[M+H-H2O]+ 320.20146 170.4
[M+HCOO]- 382.20240 187.8
[M+CH3COO]- 396.21805 191.3
[M+Na-2H]- 358.17887 183.5
[M]+ 337.20365 174.8
[M]- 337.20475 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.