CID 354443

Chembl280726

Structural Information

Molecular Formula
C22H37N5O
SMILES
CCCCCCCCCCCOC1=CC=CC(=C1)N2C(=NC(=NC2(C)C)N)N
InChI
InChI=1S/C22H37N5O/c1-4-5-6-7-8-9-10-11-12-16-28-19-15-13-14-18(17-19)27-21(24)25-20(23)26-22(27,2)3/h13-15,17H,4-12,16H2,1-3H3,(H4,23,24,25,26)
InChIKey
QPXDTEXOMMULLS-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-(3-undecoxyphenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

387.2998 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.30708 200.2
[M+Na]+ 410.28902 205.2
[M-H]- 386.29252 201.1
[M+NH4]+ 405.33362 209.1
[M+K]+ 426.26296 199.3
[M+H-H2O]+ 370.29706 189.3
[M+HCOO]- 432.29800 217.5
[M+CH3COO]- 446.31365 229.3
[M+Na-2H]- 408.27447 200.6
[M]+ 387.29925 202.2
[M]- 387.30035 202.2
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

No patent data available for this compound.