PubChemLite - Tert-butyl 3-[[2-[(1,3-benzothiazol-2-yldisulfanyl)methyl-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoate (C61H58N14O9S9)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=NC5=CC=CC=C5S4)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/C61H58N14O9S9/c1-28(2)44-59-75-47(40(91-59)27-89-93-60-71-32-15-11-12-16-39(32)92-60)52(82)64-22-42(77)72-48(49(79)30-13-9-8-10-14-30)58-70-38(26-88-58)56-67-35(23-86-56)46-31(17-18-33(65-46)55-69-36(24-87-55)50(80)63-20-19-43(78)84-61(4,5)6)54-68-37(25-85-54)51(81)66-34(21-41(76)62-7)57-74-45(29(3)90-57)53(83)73-44/h8-18,23-26,28,34,44,48-49,79H,19-22,27H2,1-7H3,(H,62,76)(H,63,80)(H,64,82)(H,66,81)(H,72,77)(H,73,83)

InChIKey

PNTMZXWUPPQJLA-UHFFFAOYSA-N

Compound name

tert-butyl 3-[[2-[28-[(1,3-benzothiazol-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]+	1419.2070	241.8
[M+Na]+	1441.1889	258.4
[M-H]-	1417.1924	244.3
[M+NH4]+	1436.2335	249.0
[M+K]+	1457.1629	249.8
[M+H-H2O]+	1401.1970	235.7
[M+HCOO]-	1463.1979	249.9
[M+CH3COO]-	1477.2136	251.9
[M+Na-2H]-	1439.1744	242.0
[M]+	1418.1992	280.3
[M]-	1418.2002	280.3

Tert-butyl 3-[[2-[(1,3-benzothiazol-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