CID 6455862

Einecs 269-844-7

Structural Information

Molecular Formula
C57H112N8O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCN(CNC(=O)CCCCCCCCCCCCCCCCCCCCC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC
InChI
InChI=1S/C57H112N8O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-53(66)58-47-63(55-60-56(64(49-68-3)50-69-4)62-57(61-55)65(51-70-5)52-71-6)48-59-54(67)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-52H2,1-6H3,(H,58,66)(H,59,67)
InChIKey
GGOMVYDYDDBBMJ-UHFFFAOYSA-N
Compound name
N-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[(docosanoylamino)methyl]amino]methyl]docosanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1004.8705 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.877776 347.5
[M+Na]+ 1027.859718 363.2
[M-H]- 1003.863224 345.4
[M+NH4]+ 1022.904323 360.4
[M+K]+ 1043.833658 363.6
[M+H-H2O]+ 987.867760 349.6
[M+HCOO]- 1049.868701 340.0
[M+CH3COO]- 1063.884351 354.7
[M+Na-2H]- 1025.845166 327.3
[M]+ 1004.86995142 344.5
[M]- 1004.87104858 344.5
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

No patent data available for this compound.