CID 469221

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

Structural Information

Molecular Formula
C38H63N7O11S
SMILES
CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CCCC(=O)OC[C@H]2O[C@H](CS2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C38H63N7O11S/c1-36(2,3)54-33(49)42-18-12-19-44(35(51)56-38(7,8)9)24-23-43(34(50)55-37(4,5)6)17-11-16-41(21-22-42)28(46)13-10-14-30(47)52-25-31-53-29(26-57-31)45-20-15-27(39)40-32(45)48/h15,20,29,31H,10-14,16-19,21-26H2,1-9H3,(H2,39,40,48)/t29-,31+/m1/s1
InChIKey
AFTIVDZUPCICFU-VEEOACQBSA-N
Compound name
tritert-butyl 11-[5-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-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

825.4306 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.43788 275.1
[M+Na]+ 848.41982 279.6
[M-H]- 824.42332 267.6
[M+NH4]+ 843.46442 273.4
[M+K]+ 864.39376 256.4
[M+H-H2O]+ 808.42786 248.0
[M+HCOO]- 870.42880 274.3
[M+CH3COO]- 884.44445 287.5
[M+Na-2H]- 846.40527 277.1
[M]+ 825.43005 287.0
[M]- 825.43115 287.0
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.