CID 469226

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

Structural Information

Molecular Formula
C38H65N7O10S
SMILES
CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCC(=O)OC[C@H]2O[C@H](CS2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C38H65N7O10S/c1-36(2,3)53-33(48)42-19-13-20-44(35(50)55-38(7,8)9)25-24-43(34(49)54-37(4,5)6)18-12-17-41(22-23-42)16-11-10-14-30(46)51-26-31-52-29(27-56-31)45-21-15-28(39)40-32(45)47/h15,21,29,31H,10-14,16-20,22-27H2,1-9H3,(H2,39,40,47)/t29-,31+/m1/s1
InChIKey
VPJUHRYBPOGTNW-VEEOACQBSA-N
Compound name
tritert-butyl 11-[5-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-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

811.45135 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.45863 277.7
[M+Na]+ 834.44057 282.7
[M-H]- 810.44407 269.3
[M+NH4]+ 829.48517 275.8
[M+K]+ 850.41451 259.6
[M+H-H2O]+ 794.44861 250.6
[M+HCOO]- 856.44955 276.7
[M+CH3COO]- 870.46520 285.7
[M+Na-2H]- 832.42602 278.7
[M]+ 811.45080 288.3
[M]- 811.45190 288.3
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.