CID 6540478

Norgestimate

Structural Information

Molecular Formula
C23H31NO3
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@H]34
InChI
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKey
KIQQMECNKUGGKA-NMYWJIRASA-N
Compound name
[(3E,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-yl] acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

215
References

10438
Patents

369.2304 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.23768 192.3
[M+Na]+ 392.21962 199.7
[M+NH4]+ 387.26422 199.2
[M+K]+ 408.19356 187.8
[M-H]- 368.22312 186.1
[M+Na-2H]- 390.20507 190.6
[M]+ 369.22985 190.8
[M]- 369.23095 190.8
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