CID 3007888

Chembl2170273

Structural Information

Molecular Formula
C29H37F2N9O2
SMILES
CCCCOC1=CC=CC=C1N2CCN(CC2)CCC3=NN(N=N3)C(C)C(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C29H37F2N9O2/c1-3-4-17-42-27-8-6-5-7-26(27)38-15-13-37(14-16-38)12-11-28-34-36-40(35-28)22(2)29(41,19-39-21-32-20-33-39)24-10-9-23(30)18-25(24)31/h5-10,18,20-22,41H,3-4,11-17,19H2,1-2H3
InChIKey
DVMRTPZRYZWPLX-UHFFFAOYSA-N
Compound name
3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

581.30383 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.31111 234.3
[M+Na]+ 604.29305 238.6
[M-H]- 580.29655 235.7
[M+NH4]+ 599.33765 227.7
[M+K]+ 620.26699 229.0
[M+H-H2O]+ 564.30109 217.3
[M+HCOO]- 626.30203 237.5
[M+CH3COO]- 640.31768 235.9
[M+Na-2H]- 602.27850 228.6
[M]+ 581.30328 233.2
[M]- 581.30438 233.2
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.