CID 90684405

Einecs 264-824-4

Structural Information

Molecular Formula
C100H195N5O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCNCCNCCNCCN2C(=O)CC(C2=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C100H195N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-95-93-97(106)104(99(95)108)91-89-102-87-85-101-86-88-103-90-92-105-98(107)94-96(100(105)109)84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h95-96,101-103H,3-94H2,1-2H3
InChIKey
NCAVQYALSDOMFT-UHFFFAOYSA-N
Compound name
3-dotetracontyl-1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1530.5209 Da
Monoisotopic Mass

42.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1531.5282 440.4
[M+Na]+ 1553.5101 446.1
[M-H]- 1529.5136 413.5
[M+NH4]+ 1548.5547 441.7
[M+K]+ 1569.4841 462.2
[M+H-H2O]+ 1513.5182 435.8
[M+HCOO]- 1575.5191 435.3
[M+CH3COO]- 1589.5348 421.7
[M+Na-2H]- 1551.4956 404.1
[M]+ 1530.5204 444.4
[M]- 1530.5214 444.4
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.