CID 3057353

Lk 31

Structural Information

Molecular Formula
C17H30Cl4N6O6
SMILES
C(CCl)OCN(CO)C1=NC(=NC(=N1)N(COCCCl)COCCCl)N(CO)COCCCl
InChI
InChI=1S/C17H30Cl4N6O6/c18-1-5-30-11-25(9-28)15-22-16(26(10-29)12-31-6-2-19)24-17(23-15)27(13-32-7-3-20)14-33-8-4-21/h28-29H,1-14H2
InChIKey
GQHMOSMERBLMRT-UHFFFAOYSA-N
Compound name
[[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.0981 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.10538 205.1
[M+Na]+ 577.08732 207.2
[M-H]- 553.09082 202.5
[M+NH4]+ 572.13192 207.5
[M+K]+ 593.06126 206.0
[M+H-H2O]+ 537.09536 196.6
[M+HCOO]- 599.09630 206.2
[M+CH3COO]- 613.11195 251.1
[M+Na-2H]- 575.07277 205.1
[M]+ 554.09755 217.8
[M]- 554.09865 217.8
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.