CID 86294073

Zuranolone

Structural Information

Molecular Formula
C25H35N3O2
SMILES
C[C@]1(CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CN5C=C(C=N5)C#N)C)O
InChI
InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
InChIKey
HARRKNSQXBRBGZ-GVKWWOCJSA-N
Compound name
1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

52
References

444
Patents

409.27292 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.28020 202.8
[M+Na]+ 432.26214 210.1
[M+NH4]+ 427.30674 209.3
[M+K]+ 448.23608 200.1
[M-H]- 408.26564 197.3
[M+Na-2H]- 430.24759 201.2
[M]+ 409.27237 201.5
[M]- 409.27347 201.5
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