CID 3007897

Chembl4472190

Structural Information

Molecular Formula
C26H31F2N9O
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=NN=N3)CCN4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C26H31F2N9O/c1-20(26(38,17-36-19-29-18-30-36)23-8-7-22(27)15-24(23)28)37-25(31-32-33-37)9-10-34-11-13-35(14-12-34)16-21-5-3-2-4-6-21/h2-8,15,18-20,38H,9-14,16-17H2,1H3/t20-,26+/m0/s1
InChIKey
ZQTXOJJZXNUVFO-RXFWQSSRSA-N
Compound name
(2R,3S)-3-[5-[2-(4-benzylpiperazin-1-yl)ethyl]tetrazol-1-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

3
References

0
Patents

523.26196 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.26924 220.1
[M+Na]+ 546.25118 225.3
[M-H]- 522.25468 221.6
[M+NH4]+ 541.29578 215.7
[M+K]+ 562.22512 215.5
[M+H-H2O]+ 506.25922 203.3
[M+HCOO]- 568.26016 224.2
[M+CH3COO]- 582.27581 222.8
[M+Na-2H]- 544.23663 216.2
[M]+ 523.26141 216.6
[M]- 523.26251 216.6
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.