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 251.7
[M+Na]+ 685.41335 243.4
[M-H]- 661.41685 253.3
[M+NH4]+ 680.45795 235.1
[M+K]+ 701.38729 252.6
[M+H-H2O]+ 645.42139 251.6
[M+HCOO]- 707.42233 248.1
[M+CH3COO]- 721.43798 255.6
[M+Na-2H]- 683.39880 248.2
[M]+ 662.42358 251.4
[M]- 662.42468 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