CID 3007876

Chembl4589621

Structural Information

Molecular Formula
C26H31F2N9O2
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3N=C(N=N3)CCN4CCN(CC4)C5=CC=CC=C5OC
InChI
InChI=1S/C26H31F2N9O2/c1-19(26(38,16-36-18-29-17-30-36)21-8-7-20(27)15-22(21)28)37-32-25(31-33-37)9-10-34-11-13-35(14-12-34)23-5-3-4-6-24(23)39-2/h3-8,15,17-19,38H,9-14,16H2,1-2H3/t19-,26+/m0/s1
InChIKey
MBQJESKNXRTWFG-AFMDSPMNSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

539.2569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.26418 223.8
[M+Na]+ 562.24612 229.5
[M-H]- 538.24962 225.8
[M+NH4]+ 557.29072 218.9
[M+K]+ 578.22006 220.4
[M+H-H2O]+ 522.25416 207.4
[M+HCOO]- 584.25510 228.0
[M+CH3COO]- 598.27075 226.6
[M+Na-2H]- 560.23157 219.3
[M]+ 539.25635 221.9
[M]- 539.25745 221.9
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.