CID 115800

Einecs 264-633-6

Structural Information

Molecular Formula
C60H115N5O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCNCCNCCNCCN2C(=O)CC(C2=O)CCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C60H115N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-55-53-57(66)64(59(55)68)51-49-62-47-45-61-46-48-63-50-52-65-58(67)54-56(60(65)69)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h55-56,61-63H,3-54H2,1-2H3
InChIKey
VMJMIKXIROWWHY-UHFFFAOYSA-N
Compound name
3-docosyl-1-[2-[2-[2-[2-(3-docosyl-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

969.8949 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.90218 351.8
[M+Na]+ 992.88412 363.5
[M-H]- 968.88762 337.7
[M+NH4]+ 987.92872 351.6
[M+K]+ 1008.8581 363.9
[M+H-H2O]+ 952.89216 348.9
[M+HCOO]- 1014.8931 358.6
[M+CH3COO]- 1028.9088 342.4
[M+Na-2H]- 990.86957 324.9
[M]+ 969.89435 346.4
[M]- 969.89545 346.4
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.