CID 469219

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

Structural Information

Molecular Formula
C40H64N6O12
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CCCC(=O)N3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C40H64N6O12/c1-28-26-46(34(50)41-33(28)49)31-17-16-29(55-31)27-54-32(48)15-11-14-30(47)42-18-12-19-44(36(52)57-39(5,6)7)24-25-45(37(53)58-40(8,9)10)21-13-20-43(23-22-42)35(51)56-38(2,3)4/h16-17,26,29,31H,11-15,18-25,27H2,1-10H3,(H,41,49,50)/t29-,31+/m0/s1
InChIKey
TUNLHCLVWABQIN-IGYGKHONSA-N
Compound name
tritert-butyl 11-[5-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-5-oxopentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.45825 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.46553 275.7
[M+Na]+ 843.44747 278.9
[M-H]- 819.45097 268.3
[M+NH4]+ 838.49207 273.2
[M+K]+ 859.42141 254.5
[M+H-H2O]+ 803.45551 247.7
[M+HCOO]- 865.45645 274.2
[M+CH3COO]- 879.47210 285.9
[M+Na-2H]- 841.43292 275.3
[M]+ 820.45770 282.5
[M]- 820.45880 282.5
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.