CID 174046

1-[2-[[2-[[2-[[2-[2,5-dioxo-3-(tetracontenyl)-1-pyrrolidinyl]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-3-(dotetracontenyl)pyrrolidine-2,5-dione

Structural Information

Molecular Formula
C98H187N5O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCNCCNCCNCCN2C(=O)CC(C2=O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C98H187N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-94-92-96(105)103(98(94)107)90-88-101-86-84-99-83-85-100-87-89-102-95(104)91-93(97(102)106)81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h79-82,93-94,99-101H,3-78,83-92H2,1-2H3
InChIKey
NWWJZFVFMYPBAA-UHFFFAOYSA-N
Compound name
1-[2-[2-[2-[2-(3-dotetracont-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracont-1-enylpyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1498.4583 Da
Monoisotopic Mass

39.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1499.4656 432.0
[M+Na]+ 1521.4475 439.0
[M-H]- 1497.4510 407.1
[M+NH4]+ 1516.4921 433.5
[M+K]+ 1537.4215 453.5
[M+H-H2O]+ 1481.4556 427.5
[M+HCOO]- 1543.4565 428.9
[M+CH3COO]- 1557.4722 418.1
[M+Na-2H]- 1519.4330 397.0
[M]+ 1498.4578 434.8
[M]- 1498.4588 434.8
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.