CID 457356

Pt328

Structural Information

Molecular Formula
C28H34N6
SMILES
CCCCC1=CC=C(C=C1)CC2=C(N=C3C(=N2)C(=NC(=N3)N)N)CC4=CC=C(C=C4)CCCC
InChI
InChI=1S/C28H34N6/c1-3-5-7-19-9-13-21(14-10-19)17-23-24(18-22-15-11-20(12-16-22)8-6-4-2)32-27-25(31-23)26(29)33-28(30)34-27/h9-16H,3-8,17-18H2,1-2H3,(H4,29,30,32,33,34)
InChIKey
CMNJKPIJLXCJHK-UHFFFAOYSA-N
Compound name
6,7-bis[(4-butylphenyl)methyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

454.2845 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.29178 221.6
[M+Na]+ 477.27372 228.3
[M-H]- 453.27722 225.4
[M+NH4]+ 472.31832 224.8
[M+K]+ 493.24766 217.9
[M+H-H2O]+ 437.28176 207.5
[M+HCOO]- 499.28270 237.0
[M+CH3COO]- 513.29835 227.1
[M+Na-2H]- 475.25917 222.7
[M]+ 454.28395 222.2
[M]- 454.28505 222.2
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.