CID 11366018

Chembl381029

Structural Information

Molecular Formula
C36H78N2
SMILES
CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC
InChI
InChI=1S/C36H78N2/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6/h7-36H2,1-6H3/q+2
InChIKey
DTNROIYXODXSCC-UHFFFAOYSA-N
Compound name
tributyl-[12-(tributylazaniumyl)dodecyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

538.6165 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.62378 289.8
[M+Na]+ 561.60572 295.3
[M-H]- 537.60922 277.2
[M+NH4]+ 556.65032 288.4
[M+K]+ 577.57966 294.0
[M+H-H2O]+ 521.61376 275.4
[M+HCOO]- 583.61470 305.2
[M+CH3COO]- 597.63035 259.6
[M+Na-2H]- 559.59117 271.1
[M]+ 538.61595 288.2
[M]- 538.61705 288.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe