CID 3085290

Einecs 264-827-0

Structural Information

Molecular Formula
C56H107N5O4
SMILES
CCCCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(C1=O)CCNCCNCCNCCN2C(=O)C[C@H](C2=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C56H107N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-49-53(62)60(55(51)64)47-45-58-43-41-57-42-44-59-46-48-61-54(63)50-52(56(61)65)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-52,57-59H,3-50H2,1-2H3/t51-,52+
InChIKey
CRDDSCJVQRMILY-NZUCHVTOSA-N
Compound name
(3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-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

913.83234 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.83962 340.8
[M+Na]+ 936.82156 353.1
[M-H]- 912.82506 328.0
[M+NH4]+ 931.86616 340.5
[M+K]+ 952.79550 351.8
[M+H-H2O]+ 896.82960 338.1
[M+HCOO]- 958.83054 348.9
[M+CH3COO]- 972.84619 332.7
[M+Na-2H]- 934.80701 315.2
[M]+ 913.83179 334.9
[M]- 913.83289 334.9
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.