CID 86278709

Einecs 264-639-9

Structural Information

Molecular Formula
C89H169N5O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C1CC(=O)N(C1=C)CCNCCNCCNCCN2C(=O)CC(C2=O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C89H169N5O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-85-82-87(95)93(84(85)3)80-78-91-76-74-90-75-77-92-79-81-94-88(96)83-86(89(94)97)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h70-73,85-86,90-92H,3-69,74-83H2,1-2H3/b72-70+,73-71+
InChIKey
YBMNXKQXIPSQON-KNEXNFFJSA-N
Compound name
3-[(E)-hexatriacont-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-hexatriacont-1-enyl]-2-methylidene-5-oxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1356.3225 Da
Monoisotopic Mass

35.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1357.3298 410.5
[M+Na]+ 1379.3117 413.8
[M+NH4]+ 1374.3563 406.0
[M+K]+ 1395.2857 420.3
[M-H]- 1355.3152 386.7
[M+Na-2H]- 1377.2972 396.6
[M]+ 1356.3220 405.7
[M]- 1356.3230 405.7
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.