CID 176472522

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

Structural Information

Molecular Formula
C28H56N6O6
SMILES
CCCCCCCCCCCCCCCCCCOCN(CO)C1=NC(=NC(=N1)N(CO)COC)N(CO)CO
InChI
InChI=1S/C28H56N6O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40-25-34(23-38)28-30-26(32(20-35)21-36)29-27(31-28)33(22-37)24-39-2/h35-38H,3-25H2,1-2H3
InChIKey
IVRLNMBYHPVXMR-UHFFFAOYSA-N
Compound name
[hydroxymethyl-[4-[hydroxymethyl(methoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.42615 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.433426 240.5
[M+Na]+ 595.415368 236.3
[M-H]- 571.418874 235.8
[M+NH4]+ 590.459973 253.7
[M+K]+ 611.389308 235.0
[M+H-H2O]+ 555.423410 227.4
[M+HCOO]- 617.424351 255.2
[M+CH3COO]- 631.440001 264.6
[M+Na-2H]- 593.400816 237.0
[M]+ 572.42560142 251.7
[M]- 572.42669858 251.7
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.