CID 5276775

Schembl13329929

Structural Information

Molecular Formula
C26H42N4
SMILES
CCCCCCCCNC1=NC(=C(C(=N1)NCC2=CC=CC=C2)CCCCCC)C
InChI
InChI=1S/C26H42N4/c1-4-6-8-10-11-16-20-27-26-29-22(3)24(19-15-9-7-5-2)25(30-26)28-21-23-17-13-12-14-18-23/h12-14,17-18H,4-11,15-16,19-21H2,1-3H3,(H2,27,28,29,30)
InChIKey
OTNNRILYXJLGRA-UHFFFAOYSA-N
Compound name
4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

410.34094 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.34822 209.3
[M+Na]+ 433.33016 211.6
[M-H]- 409.33366 211.2
[M+NH4]+ 428.37476 216.8
[M+K]+ 449.30410 204.3
[M+H-H2O]+ 393.33820 197.3
[M+HCOO]- 455.33914 228.9
[M+CH3COO]- 469.35479 236.3
[M+Na-2H]- 431.31561 209.9
[M]+ 410.34039 213.3
[M]- 410.34149 213.3
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

patents stripe