CID 132961

Dapitant

Structural Information

Molecular Formula
C37H39NO4
SMILES
C[C@@H](C1=CC=CC=C1OC)C(=O)N2C[C@@H]3[C@H](C2)C(CC[C@]3(C4=CC=CC=C4OC)O)(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C37H39NO4/c1-26(29-18-10-12-20-33(29)41-2)35(39)38-24-31-32(25-38)37(40,30-19-11-13-21-34(30)42-3)23-22-36(31,27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-21,26,31-32,40H,22-25H2,1-3H3/t26-,31-,32+,37+/m0/s1
InChIKey
CCIWVEMVBWEMCY-RCFOMQFPSA-N
Compound name
(2S)-1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

3502
Patents

561.2879 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.29518 241.1
[M+Na]+ 584.27712 255.6
[M+NH4]+ 579.32172 250.7
[M+K]+ 600.25106 244.0
[M-H]- 560.28062 250.6
[M+Na-2H]- 582.26257 252.6
[M]+ 561.28735 246.4
[M]- 561.28845 246.4
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