CID 3013021

Chembl4532114

Structural Information

Molecular Formula
C24H26F2N10O3
SMILES
C1CN(CCN1CCC2=NN=NN2CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C24H26F2N10O3/c25-18-1-6-21(22(26)13-18)24(37,14-34-17-27-16-28-34)15-35-23(29-30-31-35)7-8-32-9-11-33(12-10-32)19-2-4-20(5-3-19)36(38)39/h1-6,13,16-17,37H,7-12,14-15H2
InChIKey
MFTTVMGEYXHPAJ-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.21576 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.22304 216.9
[M+Na]+ 563.20498 220.8
[M-H]- 539.20848 219.7
[M+NH4]+ 558.24958 210.9
[M+K]+ 579.17892 207.9
[M+H-H2O]+ 523.21302 204.5
[M+HCOO]- 585.21396 223.5
[M+CH3COO]- 599.22961 237.2
[M+Na-2H]- 561.19043 219.4
[M]+ 540.21521 211.4
[M]- 540.21631 211.4
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

No patent data available for this compound.