CID 5463501

Dtxsid101293237

Structural Information

Molecular Formula
C40H76O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3/b36-35-
InChIKey
XHSDDKAGJYJAQM-KXYMVQBMSA-N
Compound name
dioctadecyl (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6601
Patents

620.57434 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.58162 267.0
[M+Na]+ 643.56356 272.5
[M-H]- 619.56706 250.3
[M+NH4]+ 638.60816 269.1
[M+K]+ 659.53750 274.7
[M+H-H2O]+ 603.57160 267.2
[M+HCOO]- 665.57254 272.2
[M+CH3COO]- 679.58819 271.0
[M+Na-2H]- 641.54901 249.9
[M]+ 620.57379 267.3
[M]- 620.57489 267.3
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