CID 469228

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

Structural Information

Molecular Formula
C68H119N11O17S
SMILES
CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCC(=O)NC2=NC(=O)N(C=C2)[C@H]3CS[C@H](O3)COC(=O)CCCCN4CCCN(CCN(CCCN(CC4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C68H119N11O17S/c1-63(2,3)91-57(83)73-36-25-38-77(61(87)95-67(13,14)15)47-45-75(59(85)93-65(7,8)9)34-23-32-71(41-43-73)30-21-19-27-52(80)69-51-29-40-79(56(82)70-51)53-50-97-55(90-53)49-89-54(81)28-20-22-31-72-33-24-35-76(60(86)94-66(10,11)12)46-48-78(62(88)96-68(16,17)18)39-26-37-74(44-42-72)58(84)92-64(4,5)6/h29,40,53,55H,19-28,30-39,41-50H2,1-18H3,(H,69,70,80,82)/t53-,55+/m1/s1
InChIKey
DJUXYCWQGKBXIX-QRUQTOPESA-N
Compound name
tritert-butyl 11-[5-oxo-5-[[2-oxo-1-[(2S,5R)-2-[5-[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoyloxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-4-yl]amino]pentyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1393.8506 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1394.8579 339.5
[M+Na]+ 1416.8398 343.6
[M-H]- 1392.8433 331.9
[M+NH4]+ 1411.8844 335.9
[M+K]+ 1432.8138 308.0
[M+H-H2O]+ 1376.8479 304.6
[M+HCOO]- 1438.8488 335.3
[M+CH3COO]- 1452.8645 336.4
[M+Na-2H]- 1414.8253 339.1
[M]+ 1393.8501 347.7
[M]- 1393.8511 347.7
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.