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

235
Patents

662.42413 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.43141 246.6
[M+Na]+ 685.41335 247.5
[M+NH4]+ 680.45795 243.4
[M+K]+ 701.38729 247.7
[M-H]- 661.41685 254.3
[M+Na-2H]- 683.39880 240.6
[M]+ 662.42358 247.8
[M]- 662.42468 247.8
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

patents stripe