CID 3057111

Lk 34

Structural Information

Molecular Formula
C39H78N6O6
SMILES
CC(C)CCOCN(COCCC(C)C)C1=NC(=NC(=N1)N(COCCC(C)C)COCCC(C)C)N(COCCC(C)C)COCCC(C)C
InChI
InChI=1S/C39H78N6O6/c1-31(2)13-19-46-25-43(26-47-20-14-32(3)4)37-40-38(44(27-48-21-15-33(5)6)28-49-22-16-34(7)8)42-39(41-37)45(29-50-23-17-35(9)10)30-51-24-18-36(11)12/h31-36H,13-30H2,1-12H3
InChIKey
LDJFRDXYWQVYEB-UHFFFAOYSA-N
Compound name
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.59827 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.60555 284.7
[M+Na]+ 749.58749 302.3
[M-H]- 725.59099 289.0
[M+NH4]+ 744.63209 305.1
[M+K]+ 765.56143 300.4
[M+H-H2O]+ 709.59553 292.5
[M+HCOO]- 771.59647 276.9
[M+CH3COO]- 785.61212 306.4
[M+Na-2H]- 747.57294 273.6
[M]+ 726.59772 285.7
[M]- 726.59882 285.7
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.