CID 62930

Norelgestromin

Structural Information

Molecular Formula
C21H29NO2
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=NO)CC[C@H]34
InChI
InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey
ISHXLNHNDMZNMC-XUDSTZEESA-N
Compound name
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

120
References

3317
Patents

327.21982 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.22710 183.5
[M+Na]+ 350.20904 192.9
[M-H]- 326.21254 185.4
[M+NH4]+ 345.25364 203.3
[M+K]+ 366.18298 179.4
[M+H-H2O]+ 310.21708 172.3
[M+HCOO]- 372.21802 189.7
[M+CH3COO]- 386.23367 190.7
[M+Na-2H]- 348.19449 183.6
[M]+ 327.21927 171.4
[M]- 327.22037 171.4
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.