CID 6365474

Didocosyl fumarate

Structural Information

Molecular Formula
C48H92O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,45-46H2,1-2H3/b44-43+
InChIKey
STDUJGRYOCDXBT-VGFSZAGXSA-N
Compound name
didocosyl (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

291
Patents

732.6996 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.70688 293.3
[M+Na]+ 755.68882 297.4
[M-H]- 731.69232 273.6
[M+NH4]+ 750.73342 295.3
[M+K]+ 771.66276 302.9
[M+H-H2O]+ 715.69686 292.6
[M+HCOO]- 777.69780 295.5
[M+CH3COO]- 791.71345 292.4
[M+Na-2H]- 753.67427 272.9
[M]+ 732.69905 293.5
[M]- 732.70015 293.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe