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
1
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]+ 1005.8778 347.5
[M+Na]+ 1027.8597 363.2
[M-H]- 1003.8632 345.4
[M+NH4]+ 1022.9043 360.4
[M+K]+ 1043.8337 363.6
[M+H-H2O]+ 987.86776 349.6
[M+HCOO]- 1049.8687 340.0
[M+CH3COO]- 1063.8844 354.7
[M+Na-2H]- 1025.8452 327.3
[M]+ 1004.8700 344.5
[M]- 1004.8710 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.