CID 173079

Dtxsid701341157

Structural Information

Molecular Formula
C56H112N7O9
SMILES
CCCCCCCCCCCCCCCCCCOCN(COC)C1=NC(=NC(=N1)N(COCCCCCCCCCCCCCCCCCC)COC(=O)C)N(COC)COCC[N+](C)(CCO)CCO
InChI
InChI=1S/C56H112N7O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-69-49-60(47-67-5)54-57-55(61(48-68-6)50-71-46-41-63(4,39-42-64)40-43-65)59-56(58-54)62(52-72-53(3)66)51-70-45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h64-65H,7-52H2,1-6H3/q+1
InChIKey
GDRIZLUGKDTKJM-UHFFFAOYSA-N
Compound name
2-[[[4-[acetyloxymethyl(octadecoxymethyl)amino]-6-[methoxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]ethyl-bis(2-hydroxyethyl)-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1026.8522 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.8595 348.0
[M+Na]+ 1049.8414 357.3
[M-H]- 1025.8449 345.7
[M+NH4]+ 1044.8860 360.3
[M+K]+ 1065.8154 358.0
[M+H-H2O]+ 1009.8495 343.5
[M+HCOO]- 1071.8504 345.7
[M+CH3COO]- 1085.8661 343.2
[M+Na-2H]- 1047.8269 325.4
[M]+ 1026.8517 347.1
[M]- 1026.8527 347.1
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.