CID 135501267

5'-[5-[4,8,11-tris(tert-butyloxycarbonyl)-1,4,8,11-tetraazacyclotetradec-1-yl]-oxo-1-pentanoyl]-2',3'-dideoxyinosine

Structural Information

Molecular Formula
C40H64N8O11
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]2CC[C@@H](O2)N3C=NC4=C3N=CNC4=O
InChI
InChI=1S/C40H64N8O11/c1-38(2,3)57-35(52)45-19-12-20-47(37(54)59-40(7,8)9)24-23-46(36(53)58-39(4,5)6)18-11-17-44(21-22-45)29(49)13-10-14-31(50)55-25-28-15-16-30(56-28)48-27-43-32-33(48)41-26-42-34(32)51/h26-28,30H,10-25H2,1-9H3,(H,41,42,51)/t28-,30+/m0/s1
InChIKey
FDUNQQBBHPWTPF-MFMCTBQISA-N
Compound name
tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.4695 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.47678 270.8
[M+Na]+ 855.45872 274.2
[M-H]- 831.46222 260.9
[M+NH4]+ 850.50332 267.8
[M+K]+ 871.43266 252.8
[M+H-H2O]+ 815.46676 242.5
[M+HCOO]- 877.46770 268.8
[M+CH3COO]- 891.48335 284.5
[M+Na-2H]- 853.44417 261.2
[M]+ 832.46895 277.0
[M]- 832.47005 277.0
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.