CID 65606

Norgesterone

Structural Information

Molecular Formula
C20H28O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4
InChI
InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey
YPVUHOBTCWJYNQ-SLHNCBLASA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethenyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2085
Patents

300.20892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 175.0
[M+Na]+ 323.19814 180.4
[M-H]- 299.20164 178.1
[M+NH4]+ 318.24274 198.1
[M+K]+ 339.17208 173.7
[M+H-H2O]+ 283.20618 168.8
[M+HCOO]- 345.20712 184.6
[M+CH3COO]- 359.22277 184.0
[M+Na-2H]- 321.18359 175.3
[M]+ 300.20837 167.1
[M]- 300.20947 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe