CID 558006

Lithium ionophore iv

Structural Information

Molecular Formula
C37H66N2O4
SMILES
CCCCC(CC)(COCC(=O)N(C1CCCCC1)C2CCCCC2)COCC(=O)N(C3CCCCC3)C4CCCCC4
InChI
InChI=1S/C37H66N2O4/c1-3-5-26-37(4-2,29-42-27-35(40)38(31-18-10-6-11-19-31)32-20-12-7-13-21-32)30-43-28-36(41)39(33-22-14-8-15-23-33)34-24-16-9-17-25-34/h31-34H,3-30H2,1-2H3
InChIKey
MVPCBDWXPBIVGD-UHFFFAOYSA-N
Compound name
N,N-dicyclohexyl-2-[2-[[2-(dicyclohexylamino)-2-oxoethoxy]methyl]-2-ethylhexoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

602.50226 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.50954 248.7
[M+Na]+ 625.49148 233.8
[M-H]- 601.49498 254.7
[M+NH4]+ 620.53608 248.3
[M+K]+ 641.46542 232.6
[M+H-H2O]+ 585.49952 235.8
[M+HCOO]- 647.50046 250.8
[M+CH3COO]- 661.51611 269.3
[M+Na-2H]- 623.47693 237.5
[M]+ 602.50171 236.5
[M]- 602.50281 236.5
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