CID 121232749

Dtxsid9051377

Structural Information

Molecular Formula
C81H162N6O6
SMILES
CCCCCCCCCCCCCCCCCCOCN(CO)C1=NC(=NC(=N1)N(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)N(CO)COCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C81H162N6O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-75-85(73-88)79-82-80(86(74-89)76-91-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-81(83-79)87(77-92-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-93-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h88-89H,5-78H2,1-4H3
InChIKey
GHGLYLCQKUJJNV-UHFFFAOYSA-N
Compound name
[[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1315.2556 Da
Monoisotopic Mass

35.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1316.2629 404.5
[M+Na]+ 1338.2448 410.5
[M-H]- 1314.2483 384.5
[M+NH4]+ 1333.2894 411.9
[M+K]+ 1354.2188 422.4
[M+H-H2O]+ 1298.2529 403.5
[M+HCOO]- 1360.2538 393.1
[M+CH3COO]- 1374.2695 391.6
[M+Na-2H]- 1336.2303 374.2
[M]+ 1315.2551 408.5
[M]- 1315.2561 408.5
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.