CID 23653789

Serlopitant

Structural Information

Molecular Formula
C29H28F7NO2
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5
InChI
InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
InChIKey
FLNYCRJBCNNHRH-OIYLJQICSA-N
Compound name
3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

625
Patents

555.2008 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.20808 220.2
[M+Na]+ 578.19002 223.0
[M+NH4]+ 573.23462 220.8
[M+K]+ 594.16396 220.2
[M-H]- 554.19352 215.9
[M+Na-2H]- 576.17547 218.7
[M]+ 555.20025 218.9
[M]- 555.20135 218.9
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