CID 16098714

Chembl412477

Structural Information

Molecular Formula
C35H37ClN6O2
SMILES
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)C6=CC=CO6
InChI
InChI=1S/C35H37ClN6O2/c1-26-14-15-29(36)23-32(26)41-18-16-40(17-19-41)24-30-25-42(39-38-30)33(22-28-11-6-3-7-12-28)31(21-27-9-4-2-5-10-27)37-35(43)34-13-8-20-44-34/h2-15,20,23,25,31,33H,16-19,21-22,24H2,1H3,(H,37,43)/t31-,33-/m0/s1
InChIKey
IRWNLRYSDFJVNP-WEZIJMHWSA-N
Compound name
N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.26666 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.27394 240.6
[M+Na]+ 631.25588 242.1
[M-H]- 607.25938 252.2
[M+NH4]+ 626.30048 236.6
[M+K]+ 647.22982 234.5
[M+H-H2O]+ 591.26392 224.6
[M+HCOO]- 653.26486 247.0
[M+CH3COO]- 667.28051 243.6
[M+Na-2H]- 629.24133 233.6
[M]+ 608.26611 241.1
[M]- 608.26721 241.1
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

No patent data available for this compound.