CID 6441932

Einecs 264-817-6

Structural Information

Molecular Formula
C94H179N5O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C1CC(=O)N(C1=O)CCNCCNCCNCCN2C(=O)CC(C2=O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C94H179N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-90-88-92(101)99(94(90)103)86-84-97-82-80-95-79-81-96-83-85-98-91(100)87-89(93(98)102)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h75-78,89-90,95-97H,3-74,79-88H2,1-2H3/b77-75+,78-76+
InChIKey
WADLXYIJPAJYHH-VGWDHYGUSA-N
Compound name
1-[2-[2-[2-[2-[3-[(E)-dotetracont-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-hexatriacont-1-enyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1442.3958 Da
Monoisotopic Mass

37.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1443.4031 424.7
[M+Na]+ 1465.3850 432.3
[M-H]- 1441.3885 401.0
[M+NH4]+ 1460.4296 426.0
[M+K]+ 1481.3590 445.3
[M+H-H2O]+ 1425.3931 420.3
[M+HCOO]- 1487.3940 422.7
[M+CH3COO]- 1501.4097 411.4
[M+Na-2H]- 1463.3705 390.4
[M]+ 1442.3953 426.3
[M]- 1442.3963 426.3
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.