CID 6482442

4-[4-[4-[4-[[(2r,4s)-2-(4-pyridyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one

Structural Information

Molecular Formula
C34H39N9O4
SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=CC=NC=C7
InChI
InChI=1S/C34H39N9O4/c1-3-26(2)43-33(44)42(25-38-43)30-6-4-28(5-7-30)39-16-18-40(19-17-39)29-8-10-31(11-9-29)45-20-32-21-46-34(47-32,22-41-24-36-23-37-41)27-12-14-35-15-13-27/h4-15,23-26,32H,3,16-22H2,1-2H3/t26?,32-,34-/m0/s1
InChIKey
JVDXZJZYRYQHHV-NNGGFRDTSA-N
Compound name
2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.3125 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.31978 233.9
[M+Na]+ 660.30172 237.9
[M-H]- 636.30522 246.2
[M+NH4]+ 655.34632 225.7
[M+K]+ 676.27566 232.5
[M+H-H2O]+ 620.30976 217.9
[M+HCOO]- 682.31070 239.5
[M+CH3COO]- 696.32635 236.8
[M+Na-2H]- 658.28717 224.0
[M]+ 637.31195 234.6
[M]- 637.31305 234.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.