CID 3007902

(2r,3s)-3-[5-[2-[4-(2-butylphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C29H37F2N9O
SMILES
CCCCC1=CC=CC=C1N2CCN(CC2)CCC3=NN=NN3[C@@H](C)[C@](CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C29H37F2N9O/c1-3-4-7-23-8-5-6-9-27(23)38-16-14-37(15-17-38)13-12-28-34-35-36-40(28)22(2)29(41,19-39-21-32-20-33-39)25-11-10-24(30)18-26(25)31/h5-6,8-11,18,20-22,41H,3-4,7,12-17,19H2,1-2H3/t22-,29+/m0/s1
InChIKey
DBQCJOIETFARCS-PZGXJGMVSA-N
Compound name
(2R,3S)-3-[5-[2-[4-(2-butylphenyl)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

1
References

0
Patents

565.3089 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.31618 233.0
[M+Na]+ 588.29812 237.7
[M-H]- 564.30162 234.4
[M+NH4]+ 583.34272 227.2
[M+K]+ 604.27206 227.3
[M+H-H2O]+ 548.30616 216.0
[M+HCOO]- 610.30710 236.1
[M+CH3COO]- 624.32275 234.8
[M+Na-2H]- 586.28357 227.0
[M]+ 565.30835 230.8
[M]- 565.30945 230.8
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.