CID 3013015

Chembl4462576

Structural Information

Molecular Formula
C23H26F2N10O
SMILES
C1CN(CCN1CCC2=NN(N=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C5=CC=CC=N5
InChI
InChI=1S/C23H26F2N10O/c24-18-4-5-19(20(25)13-18)23(36,14-34-17-26-16-28-34)15-35-30-21(29-31-35)6-8-32-9-11-33(12-10-32)22-3-1-2-7-27-22/h1-5,7,13,16-17,36H,6,8-12,14-15H2
InChIKey
GKOXVHRXATXCBG-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-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

496.22592 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.23320 213.5
[M+Na]+ 519.21514 220.4
[M-H]- 495.21864 214.1
[M+NH4]+ 514.25974 208.9
[M+K]+ 535.18908 209.9
[M+H-H2O]+ 479.22318 196.6
[M+HCOO]- 541.22412 218.0
[M+CH3COO]- 555.23977 216.6
[M+Na-2H]- 517.20059 211.4
[M]+ 496.22537 209.9
[M]- 496.22647 209.9
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.