CID 4196637

13,34-dioxohexatetracontanedioic acid

Structural Information

Molecular Formula
C46H86O6
SMILES
C(CCCCCCCCCCC(=O)CCCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C46H86O6/c47-43(39-33-27-21-15-11-17-23-29-35-41-45(49)50)37-31-25-19-13-9-7-5-3-1-2-4-6-8-10-14-20-26-32-38-44(48)40-34-28-22-16-12-18-24-30-36-42-46(51)52/h1-42H2,(H,49,50)(H,51,52)
InChIKey
VQILDVDETGYKFK-UHFFFAOYSA-N
Compound name
13,34-dioxohexatetracontanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.64246 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.64974 283.7
[M+Na]+ 757.63168 286.4
[M-H]- 733.63518 268.6
[M+NH4]+ 752.67628 286.0
[M+K]+ 773.60562 292.1
[M+H-H2O]+ 717.63972 282.4
[M+HCOO]- 779.64066 278.8
[M+CH3COO]- 793.65631 288.0
[M+Na-2H]- 755.61713 263.8
[M]+ 734.64191 282.4
[M]- 734.64301 282.4
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

No patent data available for this compound.