CID 6441928

Einecs 264-638-3

Structural Information

Molecular Formula
C90H171N5O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C1CC(=O)N(C1=O)CCNCCNCCNCCN2C(=O)CC(C2=O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C90H171N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-86-84-88(97)95(90(86)99)82-80-93-78-76-91-75-77-92-79-81-94-87(96)83-85(89(94)98)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h71-74,85-86,91-93H,3-70,75-84H2,1-2H3/b73-71+,74-72+
InChIKey
UWOQDALRWARZPM-SHIROVHISA-N
Compound name
3-[(E)-hexatriacont-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octatriacont-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1386.3331 Da
Monoisotopic Mass

35.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1387.3404 417.1
[M+Na]+ 1409.3223 425.2
[M-H]- 1385.3258 394.6
[M+NH4]+ 1404.3669 418.2
[M+K]+ 1425.2963 436.8
[M+H-H2O]+ 1369.3304 412.8
[M+HCOO]- 1431.3313 416.2
[M+CH3COO]- 1445.3470 404.4
[M+Na-2H]- 1407.3078 383.5
[M]+ 1386.3326 417.5
[M]- 1386.3336 417.5
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.