CID 3007892

Chembl4457449

Structural Information

Molecular Formula
C25H28F2N10O3
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=NN=N3)CCN4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C25H28F2N10O3/c1-18(25(38,15-35-17-28-16-29-35)22-7-2-19(26)14-23(22)27)36-24(30-31-32-36)8-9-33-10-12-34(13-11-33)20-3-5-21(6-4-20)37(39)40/h2-7,14,16-18,38H,8-13,15H2,1H3/t18-,25+/m0/s1
InChIKey
KCCOEJVTWRMWKN-AVRWGWEMSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-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

554.2314 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.23868 218.9
[M+Na]+ 577.22062 222.1
[M-H]- 553.22412 221.9
[M+NH4]+ 572.26522 212.4
[M+K]+ 593.19456 209.6
[M+H-H2O]+ 537.22866 206.8
[M+HCOO]- 599.22960 224.4
[M+CH3COO]- 613.24525 240.5
[M+Na-2H]- 575.20607 220.5
[M]+ 554.23085 213.3
[M]- 554.23195 213.3
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.