CID 40973

Desogestrel

Structural Information

Molecular Formula
C22H30O
SMILES
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34
InChI
InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKey
RPLCPCMSCLEKRS-BPIQYHPVSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1880
References

13917
Patents

310.22968 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.23696 182.0
[M+Na]+ 333.21890 192.0
[M-H]- 309.22240 184.0
[M+NH4]+ 328.26350 202.8
[M+K]+ 349.19284 177.2
[M+H-H2O]+ 293.22694 170.7
[M+HCOO]- 355.22788 186.9
[M+CH3COO]- 369.24353 189.4
[M+Na-2H]- 331.20435 180.6
[M]+ 310.22913 169.3
[M]- 310.23023 169.3
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.