CID 5276815

Schembl13329994

Structural Information

Molecular Formula
C22H43N5O2
SMILES
CCCCCCCCNC1=NC(=CC(=N1)NCCOCCOCCN)C(C)(C)C
InChI
InChI=1S/C22H43N5O2/c1-5-6-7-8-9-10-12-25-21-26-19(22(2,3)4)18-20(27-21)24-13-15-29-17-16-28-14-11-23/h18H,5-17,23H2,1-4H3,(H2,24,25,26,27)
InChIKey
ZKYZSTDAFOOKFX-UHFFFAOYSA-N
Compound name
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

409.34167 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.34895 207.2
[M+Na]+ 432.33089 208.4
[M-H]- 408.33439 205.8
[M+NH4]+ 427.37549 214.5
[M+K]+ 448.30483 204.5
[M+H-H2O]+ 392.33893 196.6
[M+HCOO]- 454.33987 226.1
[M+CH3COO]- 468.35552 236.2
[M+Na-2H]- 430.31634 208.6
[M]+ 409.34112 212.5
[M]- 409.34222 212.5
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