CID 483338

Chembl105606

Structural Information

Molecular Formula
C28H34N6O4
SMILES
C=CCN(C1CCN(CC1)CCC(CN2C=NC=N2)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C28H34N6O4/c1-2-15-33(28(35)38-20-23-8-10-27(11-9-23)34(36)37)26-13-17-31(18-14-26)16-12-25(19-32-22-29-21-30-32)24-6-4-3-5-7-24/h2-11,21-22,25-26H,1,12-20H2
InChIKey
IDGQZNYHJUDSLV-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[3-phenyl-4-(1,2,4-triazol-1-yl)butyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

518.26416 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.27144 222.6
[M+Na]+ 541.25338 219.9
[M-H]- 517.25688 229.3
[M+NH4]+ 536.29798 222.0
[M+K]+ 557.22732 211.0
[M+H-H2O]+ 501.26142 212.0
[M+HCOO]- 563.26236 236.7
[M+CH3COO]- 577.27801 241.1
[M+Na-2H]- 539.23883 222.4
[M]+ 518.26361 218.7
[M]- 518.26471 218.7
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.