CID 469224

Tritert-butyl 11-[5-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-5-oxo-pentyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Structural Information

Molecular Formula
C40H66N6O11
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CCCCN3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C40H66N6O11/c1-29-27-46(34(49)41-33(29)48)31-17-16-30(54-31)28-53-32(47)15-11-12-18-42-19-13-20-44(36(51)56-39(5,6)7)25-26-45(37(52)57-40(8,9)10)22-14-21-43(24-23-42)35(50)55-38(2,3)4/h16-17,27,30-31H,11-15,18-26,28H2,1-10H3,(H,41,48,49)/t30-,31+/m0/s1
InChIKey
PYOWLXUIHKYCAI-IOWSJCHKSA-N
Compound name
tritert-butyl 11-[5-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-5-oxopentyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.47894 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.48622 277.7
[M+Na]+ 829.46816 281.6
[M-H]- 805.47166 269.6
[M+NH4]+ 824.51276 275.2
[M+K]+ 845.44210 257.2
[M+H-H2O]+ 789.47620 249.9
[M+HCOO]- 851.47714 276.2
[M+CH3COO]- 865.49279 284.1
[M+Na-2H]- 827.45361 276.5
[M]+ 806.47839 283.3
[M]- 806.47949 283.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.