CID 3044264

Brn 0597814

Structural Information

Molecular Formula
C28H39N9
SMILES
C1CN(CCN1CCCNC2=NC(=NC(=N2)N)CCN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H39N9/c29-27-31-26(12-15-35-18-22-37(23-19-35)25-10-5-2-6-11-25)32-28(33-27)30-13-7-14-34-16-20-36(21-17-34)24-8-3-1-4-9-24/h1-6,8-11H,7,12-23H2,(H3,29,30,31,32,33)
InChIKey
JEMLQUFFTGLQMX-UHFFFAOYSA-N
Compound name
6-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.33286 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.34014 224.4
[M+Na]+ 524.32208 224.3
[M-H]- 500.32558 227.1
[M+NH4]+ 519.36668 218.7
[M+K]+ 540.29602 213.4
[M+H-H2O]+ 484.33012 206.1
[M+HCOO]- 546.33106 230.3
[M+CH3COO]- 560.34671 225.2
[M+Na-2H]- 522.30753 224.8
[M]+ 501.33231 214.2
[M]- 501.33341 214.2
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.