CID 471489

3'-azido-3'-deoxy-5'-o-{5-[4,8-bis(tert-butoxycarbonyl)-11-{5-oxo-5-[4,8,11-tris(tert-butoxycarbonyl)-1,4,8,11-tetraazacyclotetradecanyl]pentanoyl}-1,4,8,11-tetraazacyclotetradecanyl]pentanoyl}thymidine

Structural Information

Molecular Formula
C65H111N13O17
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCN3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CCCC(=O)N4CCCN(CCN(CCCN(CC4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C65H111N13O17/c1-47-45-78(55(83)67-54(47)82)52-44-48(68-69-66)49(90-52)46-89-53(81)26-17-18-27-70-28-20-29-71(38-40-74(57(85)92-62(5,6)7)33-22-32-73(37-36-70)56(84)91-61(2,3)4)50(79)24-19-25-51(80)72-30-21-31-76(59(87)94-64(11,12)13)42-43-77(60(88)95-65(14,15)16)35-23-34-75(41-39-72)58(86)93-63(8,9)10/h45,48-49,52H,17-44,46H2,1-16H3,(H,67,82,83)/t48-,49+,52+/m0/s1
InChIKey
FDGDVJKSLXSASP-QGTJRBQRSA-N
Compound name
tritert-butyl 11-[5-[11-[5-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-oxopentyl]-4,8-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-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

1345.8221 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1346.8294 341.9
[M+Na]+ 1368.8113 343.4
[M-H]- 1344.8148 334.8
[M+NH4]+ 1363.8559 338.4
[M+K]+ 1384.7853 311.4
[M+H-H2O]+ 1328.8194 307.8
[M+HCOO]- 1390.8203 337.7
[M+CH3COO]- 1404.8360 338.8
[M+Na-2H]- 1366.7968 350.6
[M]+ 1345.8216 357.8
[M]- 1345.8226 357.8
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.