CID 3007894

Chembl4472337

Structural Information

Molecular Formula
C25H28ClF2N9O
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=NN=N3)CCN4CCN(CC4)C5=CC=CC=C5Cl
InChI
InChI=1S/C25H28ClF2N9O/c1-18(25(38,15-36-17-29-16-30-36)20-7-6-19(27)14-22(20)28)37-24(31-32-33-37)8-9-34-10-12-35(13-11-34)23-5-3-2-4-21(23)26/h2-7,14,16-18,38H,8-13,15H2,1H3/t18-,25+/m0/s1
InChIKey
SXZHIBVPHSJCRQ-AVRWGWEMSA-N
Compound name
(2R,3S)-3-[5-[2-[4-(2-chlorophenyl)piperazin-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

543.20734 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.21462 221.5
[M+Na]+ 566.19656 228.4
[M-H]- 542.20006 223.1
[M+NH4]+ 561.24116 217.3
[M+K]+ 582.17050 218.1
[M+H-H2O]+ 526.20460 204.1
[M+HCOO]- 588.20554 221.3
[M+CH3COO]- 602.22119 224.4
[M+Na-2H]- 564.18201 216.8
[M]+ 543.20679 220.1
[M]- 543.20789 220.1
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.