CID 21117770

Schembl337305

Structural Information

Molecular Formula
C44H86O4
SMILES
CCCCCCCCCCC(CCCCCCCCCC)(C(=O)O)C(CCCCCCCCCC)(CCCCCCCCCC)C(=O)O
InChI
InChI=1S/C44H86O4/c1-5-9-13-17-21-25-29-33-37-43(41(45)46,38-34-30-26-22-18-14-10-6-2)44(42(47)48,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h5-40H2,1-4H3,(H,45,46)(H,47,48)
InChIKey
KLGRPGCTEKKHNM-UHFFFAOYSA-N
Compound name
2,2,3,3-tetrakis-decylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

678.6526 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.659876 269.0
[M+Na]+ 701.641818 270.5
[M-H]- 677.645324 254.1
[M+NH4]+ 696.686423 269.1
[M+K]+ 717.615758 278.0
[M+H-H2O]+ 661.649860 262.9
[M+HCOO]- 723.650801 270.1
[M+CH3COO]- 737.666451 280.5
[M+Na-2H]- 699.627266 249.6
[M]+ 678.65205142 270.2
[M]- 678.65314858 270.2
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