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 414.0
[M+Na]+ 1379.3117 422.7
[M-H]- 1355.3152 391.1
[M+NH4]+ 1374.3563 414.2
[M+K]+ 1395.2857 433.9
[M+H-H2O]+ 1339.3198 409.4
[M+HCOO]- 1401.3207 413.3
[M+CH3COO]- 1415.3364 401.9
[M+Na-2H]- 1377.2972 380.7
[M]+ 1356.3220 413.2
[M]- 1356.3230 413.2
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

No patent data available for this compound.