PubChemLite - Tert-butyl 3-[[2-[(1h-benzimidazol-2-yldisulfanyl)methyl-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoate (C61H59N15O9S8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=NC5=CC=CC=C5N4)C(=O)NCC(=O)NC(C6=NC(=CS6)C7=NC(=CS7)C8=C(C=CC(=N8)C9=NC(=CS9)C(=O)NCCC(=O)OC(C)(C)C)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C

InChI

InChI=1S/C61H59N15O9S8/c1-28(2)44-59-76-47(40(92-59)27-90-93-60-71-32-15-11-12-16-33(32)72-60)52(83)64-22-42(78)73-48(49(80)30-13-9-8-10-14-30)58-70-39(26-89-58)56-67-36(23-87-56)46-31(17-18-34(65-46)55-69-37(24-88-55)50(81)63-20-19-43(79)85-61(4,5)6)54-68-38(25-86-54)51(82)66-35(21-41(77)62-7)57-75-45(29(3)91-57)53(84)74-44/h8-18,23-26,28,35,44,48-49,80H,19-22,27H2,1-7H3,(H,62,77)(H,63,81)(H,64,83)(H,66,82)(H,71,72)(H,73,78)(H,74,84)

InChIKey

ATIICMXYMWDFCX-UHFFFAOYSA-N

Compound name

tert-butyl 3-[[2-[28-[(1H-benzimidazol-2-yldisulfanyl)methyl]-35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1402.2459	243.1
[M+Na]+	1424.2278	260.4
[M-H]-	1400.2313	244.4
[M+NH4]+	1419.2724	250.2
[M+K]+	1440.2018	250.8
[M+H-H2O]+	1384.2359	235.3
[M+HCOO]-	1446.2368	251.0
[M+CH3COO]-	1460.2525	253.0
[M+Na-2H]-	1422.2133	240.8
[M]+	1401.2381	283.0
[M]-	1401.2391	283.0

Tert-butyl 3-[[2-[(1h-benzimidazol-2-yldisulfanyl)methyl-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe