CID 469223

Tritert-butyl 11-[5-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]-5-oxo-pentyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Structural Information

Molecular Formula
C40H67N9O11
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([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)N=[N+]=[N-]
InChI
InChI=1S/C40H67N9O11/c1-28-26-49(34(52)42-33(28)51)31-25-29(43-44-41)30(57-31)27-56-32(50)15-11-12-16-45-17-13-18-47(36(54)59-39(5,6)7)23-24-48(37(55)60-40(8,9)10)20-14-19-46(22-21-45)35(53)58-38(2,3)4/h26,29-31H,11-25,27H2,1-10H3,(H,42,51,52)/t29-,30+,31+/m0/s1
InChIKey
XKIJYIVLLKCQMD-OJDZSJEKSA-N
Compound name
tritert-butyl 11-[5-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-oxopentyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

849.49603 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.50331 286.2
[M+Na]+ 872.48525 289.1
[M-H]- 848.48875 279.5
[M+NH4]+ 867.52985 285.1
[M+K]+ 888.45919 268.4
[M+H-H2O]+ 832.49329 260.4
[M+HCOO]- 894.49423 285.7
[M+CH3COO]- 908.50988 292.6
[M+Na-2H]- 870.47070 298.6
[M]+ 849.49548 306.8
[M]- 849.49658 306.8
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.