CID 213047

Mitratapide

Structural Information

Molecular Formula
C36H41ClN8O4S
SMILES
CC[C@@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CSC6=NN=CN6C)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1
InChIKey
HQSRVYUCBOCBLY-XOOFNSLWSA-N
Compound name
2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1319
Patents

716.266 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.27328 251.4
[M+Na]+ 739.25522 267.7
[M+NH4]+ 734.29982 255.5
[M+K]+ 755.22916 263.0
[M-H]- 715.25872 262.0
[M+Na-2H]- 737.24067 261.2
[M]+ 716.26545 257.6
[M]- 716.26655 257.6
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