CID 25090713

Ns00064801

Structural Information

Molecular Formula
C28H29N7O
SMILES
CCN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)N=NC4N(C=NN4CC5=CC=CC=C5)CCC(=O)N
InChI
InChI=1S/C28H29N7O/c1-2-34-24-16-10-9-15-23(24)26(27(34)22-13-7-4-8-14-22)31-32-28-33(18-17-25(29)36)20-30-35(28)19-21-11-5-3-6-12-21/h3-16,20,28H,2,17-19H2,1H3,(H2,29,36)
InChIKey
NUXUQAAFRQNPKA-UHFFFAOYSA-N
Compound name
3-[2-benzyl-3-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3H-1,2,4-triazol-4-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.24335 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.250626 215.1
[M+Na]+ 502.232568 221.5
[M-H]- 478.236074 226.6
[M+NH4]+ 497.277173 221.5
[M+K]+ 518.206508 214.0
[M+H-H2O]+ 462.240610 201.4
[M+HCOO]- 524.241551 237.9
[M+CH3COO]- 538.257201 223.0
[M+Na-2H]- 500.218016 215.3
[M]+ 479.24280142 218.1
[M]- 479.24389858 218.1
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.