CID 5276814

Schembl13329995

Structural Information

Molecular Formula
C22H43N5
SMILES
CCCCCCCCNC1=NC(=CC(=N1)NCCNCCCC)C(C)(C)C
InChI
InChI=1S/C22H43N5/c1-6-8-10-11-12-13-15-25-21-26-19(22(3,4)5)18-20(27-21)24-17-16-23-14-9-7-2/h18,23H,6-17H2,1-5H3,(H2,24,25,26,27)
InChIKey
OCRSDXGLOTYZGG-UHFFFAOYSA-N
Compound name
6-tert-butyl-4-N-[2-(butylamino)ethyl]-2-N-octylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

377.35184 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.35912 202.4
[M+Na]+ 400.34106 204.0
[M-H]- 376.34456 201.6
[M+NH4]+ 395.38566 211.5
[M+K]+ 416.31500 199.1
[M+H-H2O]+ 360.34910 192.3
[M+HCOO]- 422.35004 221.5
[M+CH3COO]- 436.36569 232.7
[M+Na-2H]- 398.32651 204.5
[M]+ 377.35129 206.0
[M]- 377.35239 206.0
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