CID 3016340

Didocosyl sebacate

Structural Information

Molecular Formula
C54H106O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H106O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47-51-57-53(55)49-45-41-37-38-42-46-50-54(56)58-52-48-44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3
InChIKey
PRNNATBNXILRSR-UHFFFAOYSA-N
Compound name
didocosyl decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

550
Patents

818.8091 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.81638 314.9
[M+Na]+ 841.79832 313.8
[M+NH4]+ 836.84292 314.4
[M+K]+ 857.77226 316.9
[M-H]- 817.80182 292.3
[M+Na-2H]- 839.78377 307.6
[M]+ 818.80855 309.2
[M]- 818.80965 309.2
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