CID 135406706

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

Structural Information

Molecular Formula
C40H66N8O10
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]2CC[C@@H](O2)N3C=NC4=C3N=CNC4=O
InChI
InChI=1S/C40H66N8O10/c1-38(2,3)56-35(51)45-20-13-21-47(37(53)58-40(7,8)9)25-24-46(36(52)57-39(4,5)6)19-12-18-44(22-23-45)17-11-10-14-31(49)54-26-29-15-16-30(55-29)48-28-43-32-33(48)41-27-42-34(32)50/h27-30H,10-26H2,1-9H3,(H,41,42,50)/t29-,30+/m0/s1
InChIKey
SWFAZEWTFCBEDD-XZWHSSHBSA-N
Compound name
tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

818.4902 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.49748 273.1
[M+Na]+ 841.47942 277.1
[M-H]- 817.48292 262.5
[M+NH4]+ 836.52402 270.0
[M+K]+ 857.45336 255.7
[M+H-H2O]+ 801.48746 244.9
[M+HCOO]- 863.48840 271.0
[M+CH3COO]- 877.50405 282.8
[M+Na-2H]- 839.46487 262.7
[M]+ 818.48965 278.0
[M]- 818.49075 278.0
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.