CID 176472569

[[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol

Structural Information

Molecular Formula
C27H54N6O6
SMILES
CCCCCCCCCCCCCCCCCCOCN(CO)C1=NC(=NC(=N1)N(CO)CO)N(CO)CO
InChI
InChI=1S/C27H54N6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39-24-33(23-38)27-29-25(31(19-34)20-35)28-26(30-27)32(21-36)22-37/h34-38H,2-24H2,1H3
InChIKey
NPVSJRKQSHPQAR-UHFFFAOYSA-N
Compound name
[[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.41046 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.417736 235.7
[M+Na]+ 581.399678 231.5
[M-H]- 557.403184 229.9
[M+NH4]+ 576.444283 247.2
[M+K]+ 597.373618 229.7
[M+H-H2O]+ 541.407720 223.1
[M+HCOO]- 603.408661 249.6
[M+CH3COO]- 617.424311 259.8
[M+Na-2H]- 579.385126 232.3
[M]+ 558.40991142 244.7
[M]- 558.41100858 244.7
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.