PubChemLite - 3'-azido-3'-deoxy-5'-o-{5-[4,8-bis(tert-butoxycarbonyl)-11-(4-{[4,8,11-tris(tert-butoxycarbonyl)-1,4,8,11-tetraazacyclotetradecanyl]carbonyl]benzoyl}-1,4,8,11-tetraazacyclotetradecanyl]pentanoyl}thymidine (C68H109N13O17)

Structural Information

Molecular Formula

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)C4=CC=C(C=C4)C(=O)N5CCCN(CCN(CCCN(CC5)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=[N+]=[N-]

InChI

InChI=1S/C68H109N13O17/c1-48-46-81(58(86)70-55(48)83)53-45-51(71-72-69)52(93-53)47-92-54(82)23-17-18-28-73-29-19-30-74(39-41-77(60(88)95-65(5,6)7)34-21-33-76(38-37-73)59(87)94-64(2,3)4)56(84)49-24-26-50(27-25-49)57(85)75-31-20-32-79(62(90)97-67(11,12)13)43-44-80(63(91)98-68(14,15)16)36-22-35-78(42-40-75)61(89)96-66(8,9)10/h24-27,46,51-53H,17-23,28-45,47H2,1-16H3,(H,70,83,86)/t51-,52+,53+/m0/s1

InChIKey

CZDVAJUNJHTPTC-CXSYDHIFSA-N

Compound name

tritert-butyl 11-[4-[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-tetrazacyclotetradecane-1-carbonyl]benzoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1380.8137	337.9
[M+Na]+	1402.7956	341.2
[M-H]-	1378.7991	332.2
[M+NH4]+	1397.8402	335.5
[M+K]+	1418.7696	308.8
[M+H-H2O]+	1362.8037	303.6
[M+HCOO]-	1424.8046	334.9
[M+CH3COO]-	1438.8203	336.0
[M+Na-2H]-	1400.7811	348.3
[M]+	1379.8059	358.4
[M]-	1379.8069	358.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe