CID 4407094

Sodium ionophore vi

Structural Information

Molecular Formula
C34H62O12
SMILES
CCCCCCCCCCCCC(C)(C(=O)OCC1COCCOCCOCCO1)C(=O)OCC2COCCOCCOCCO2
InChI
InChI=1S/C34H62O12/c1-3-4-5-6-7-8-9-10-11-12-13-34(2,32(35)45-28-30-26-41-20-18-37-14-16-39-22-24-43-30)33(36)46-29-31-27-42-21-19-38-15-17-40-23-25-44-31/h30-31H,3-29H2,1-2H3
InChIKey
FJSZDECKJYYBGE-UHFFFAOYSA-N
Compound name
bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2-dodecyl-2-methylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

282
Patents

662.42413 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.431406 251.7
[M+Na]+ 685.413348 243.4
[M-H]- 661.416854 253.3
[M+NH4]+ 680.457953 235.1
[M+K]+ 701.387288 252.6
[M+H-H2O]+ 645.421390 251.6
[M+HCOO]- 707.422331 248.1
[M+CH3COO]- 721.437981 255.6
[M+Na-2H]- 683.398796 248.2
[M]+ 662.42358142 251.4
[M]- 662.42467858 251.4
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

patents stripe