CID 22251403

Diisostearyl fumarate

Structural Information

Molecular Formula
C40H76O4
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C40H76O4/c1-37(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-35-43-39(41)33-34-40(42)44-36-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(3)4/h33-34,37-38H,5-32,35-36H2,1-4H3/b34-33+
InChIKey
UNZOESWLBMZBEY-JEIPZWNWSA-N
Compound name
bis(16-methylheptadecyl) (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

2736
Patents

620.57434 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.58162 265.7
[M+Na]+ 643.56356 272.2
[M-H]- 619.56706 252.2
[M+NH4]+ 638.60816 271.1
[M+K]+ 659.53750 275.5
[M+H-H2O]+ 603.57160 267.1
[M+HCOO]- 665.57254 266.2
[M+CH3COO]- 679.58819 272.2
[M+Na-2H]- 641.54901 250.0
[M]+ 620.57379 266.3
[M]- 620.57489 266.3
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.