CID 6482445

4-[4-[4-[4-[[(2r,4r)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one

Structural Information

Molecular Formula
C34H39N9O5
SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NC=N6)C7=CC=CC=[N+]7[O-]
InChI
InChI=1S/C34H39N9O5/c1-3-26(2)43-33(44)41(25-37-43)29-9-7-27(8-10-29)38-16-18-39(19-17-38)28-11-13-30(14-12-28)46-20-31-21-47-34(48-31,22-40-24-35-23-36-40)32-6-4-5-15-42(32)45/h4-15,23-26,31H,3,16-22H2,1-2H3/t26?,31-,34-/m1/s1
InChIKey
OESJYHPLCSJACO-SXKYZJFPSA-N
Compound name
2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.30743 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.31471 238.3
[M+Na]+ 676.29665 239.9
[M-H]- 652.30015 249.9
[M+NH4]+ 671.34125 228.3
[M+K]+ 692.27059 230.4
[M+H-H2O]+ 636.30469 225.9
[M+HCOO]- 698.30563 242.5
[M+CH3COO]- 712.32128 253.9
[M+Na-2H]- 674.28210 231.8
[M]+ 653.30688 235.7
[M]- 653.30798 235.7
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.