PubChemLite - Tert-butyl 3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-[[(5-methyl-1,3,4-thiadiazol-2-yl)disulfanyl]methyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoate (C57H57N15O9S9)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=NN=C(S4)C)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/C57H57N15O9S9/c1-25(2)40-55-70-43(36(89-55)24-86-90-56-72-71-27(4)88-56)48(79)60-19-38(74)67-44(45(76)28-12-10-9-11-13-28)54-66-35(23-85-54)52-63-32(20-83-52)42-29(14-15-30(61-42)51-65-33(21-84-51)46(77)59-17-16-39(75)81-57(5,6)7)50-64-34(22-82-50)47(78)62-31(18-37(73)58-8)53-69-41(26(3)87-53)49(80)68-40/h9-15,20-23,25,31,40,44-45,76H,16-19,24H2,1-8H3,(H,58,73)(H,59,77)(H,60,79)(H,62,78)(H,67,74)(H,68,80)

InChIKey

CARVTBJRRHGLRF-UHFFFAOYSA-N

Compound name

tert-butyl 3-[[2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-28-[[(5-methyl-1,3,4-thiadiazol-2-yl)disulfanyl]methyl]-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]+	1384.2024	237.4
[M+Na]+	1406.1843	253.9
[M-H]-	1382.1878	239.0
[M+NH4]+	1401.2289	244.3
[M+K]+	1422.1583	244.8
[M+H-H2O]+	1366.1924	231.2
[M+HCOO]-	1428.1933	245.3
[M+CH3COO]-	1442.2090	247.4
[M+Na-2H]-	1404.1698	236.6
[M]+	1383.1946	274.8
[M]-	1383.1956	274.8

Tert-butyl 3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-[[(5-methyl-1,3,4-thiadiazol-2-yl)disulfanyl]methyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe