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

literature stripe

Patent stripe

patents stripe