PubChemLite - Tert-butyl 3-[[2-[[hydroxy(phenyl)methyl]-[(1h-imidazole-5-carbothioyldisulfanyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoate (C58H57N15O9S9)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC(=S)C4=CN=CN4)C(=O)NCC(=O)NC(C5=NC(=CS5)C6=NC(=CS6)C7=C(C=CC(=N7)C8=NC(=CS8)C(=O)NCCC(=O)OC(C)(C)C)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C

InChI

InChI=1S/C58H57N15O9S9/c1-26(2)41-56-73-44(37(90-56)24-88-91-57(83)32-18-60-25-63-32)49(80)62-19-39(75)70-45(46(77)28-11-9-8-10-12-28)55-69-36(23-87-55)53-66-33(20-85-53)43-29(13-14-30(64-43)52-68-34(21-86-52)47(78)61-16-15-40(76)82-58(4,5)6)51-67-35(22-84-51)48(79)65-31(17-38(74)59-7)54-72-42(27(3)89-54)50(81)71-41/h8-14,18,20-23,25-26,31,41,45-46,77H,15-17,19,24H2,1-7H3,(H,59,74)(H,60,63)(H,61,78)(H,62,80)(H,65,79)(H,70,75)(H,71,81)

InChIKey

DZTLCTUYQVKIQG-UHFFFAOYSA-N

Compound name

tert-butyl 3-[[2-[35-[hydroxy(phenyl)methyl]-28-[(1H-imidazole-5-carbothioyldisulfanyl)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]+	1396.2024	237.5
[M+Na]+	1418.1843	253.6
[M-H]-	1394.1878	239.2
[M+NH4]+	1413.2289	244.3
[M+K]+	1434.1583	244.8
[M+H-H2O]+	1378.1924	231.0
[M+HCOO]-	1440.1933	245.3
[M+CH3COO]-	1454.2090	247.4
[M+Na-2H]-	1416.1698	237.1
[M]+	1395.1946	275.5
[M]-	1395.1956	275.5

Tert-butyl 3-[[2-[[hydroxy(phenyl)methyl]-[(1h-imidazole-5-carbothioyldisulfanyl)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