CID 135273238

37380-42-0

Structural Information

Molecular Formula
C47H45ClFN3O5
SMILES
C1CCOC(C1)N2C(=O)C(=C(C=N2)OC3=CN=C(C=C3)CCCCOC4=CC=C(C=C4)[C@H]5[C@H](CCC6=C5C=CC(=C6)OCC7=CC=CC=C7)C8=CC=C(C=C8)F)Cl
InChI
InChI=1S/C47H45ClFN3O5/c48-46-43(30-51-52(47(46)53)44-11-5-7-27-55-44)57-40-22-19-37(50-29-40)10-4-6-26-54-38-20-14-34(15-21-38)45-41(33-12-17-36(49)18-13-33)24-16-35-28-39(23-25-42(35)45)56-31-32-8-2-1-3-9-32/h1-3,8-9,12-15,17-23,25,28-30,41,44-45H,4-7,10-11,16,24,26-27,31H2/t41-,44?,45+/m1/s1
InChIKey
IGYVIULIDNKXEN-VZSMABHESA-N
Compound name
4-chloro-5-[6-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]pyridin-3-yl]oxy-2-(oxan-2-yl)pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

141
References

2
Patents

785.30316 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.31044 302.4
[M+Na]+ 808.29238 321.7
[M+NH4]+ 803.33698 306.8
[M+K]+ 824.26632 307.3
[M-H]- 784.29588 315.6
[M+Na-2H]- 806.27783 312.1
[M]+ 785.30261 309.5
[M]- 785.30371 309.5
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