CID 110225

Einecs 270-255-2

Structural Information

Molecular Formula
C32H62N6O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC
InChI
InChI=1S/C32H62N6O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(39)45-28-38(27-44-6)32-34-30(36(23-40-2)24-41-3)33-31(35-32)37(25-42-4)26-43-5/h7-28H2,1-6H3
InChIKey
KQVFVDOZFFPYHG-UHFFFAOYSA-N
Compound name
[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.468 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.47528 268.5
[M+Na]+ 665.45722 284.9
[M-H]- 641.46072 269.4
[M+NH4]+ 660.50182 282.3
[M+K]+ 681.43116 276.8
[M+H-H2O]+ 625.46526 274.3
[M+HCOO]- 687.46620 275.9
[M+CH3COO]- 701.48185 285.4
[M+Na-2H]- 663.44267 256.6
[M]+ 642.46745 268.1
[M]- 642.46855 268.1
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

No patent data available for this compound.