PubChemLite - [2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-tetraoxo-[?]yl]thiazol-4-yl]methyl n-methyl-n-(4-oxopentyl)carbamate (C57H57N15O9S8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSC4=NN=C(S4)C)C(=O)NCC(=O)NC(C5=NC(=CS5)C6=NC(=CS6)C7=C(C=CC(=N7)C8=NC(=CS8)COC(=O)N(C)CCCC(=O)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/C57H57N15O9S8/c1-26(2)41-55-69-44(38(89-55)25-86-56-71-70-29(5)88-56)48(78)59-19-40(75)66-45(46(76)30-13-9-8-10-14-30)54-65-37(24-85-54)52-63-35(22-84-52)43-32(15-16-33(61-43)51-60-31(21-82-51)20-81-57(80)72(7)17-11-12-27(3)73)50-64-36(23-83-50)47(77)62-34(18-39(74)58-6)53-68-42(28(4)87-53)49(79)67-41/h8-10,13-16,21-24,26,34,41,45-46,76H,11-12,17-20,25H2,1-7H3,(H,58,74)(H,59,78)(H,62,77)(H,66,75)(H,67,79)

InChIKey

WAZCUHJGPODEHR-UHFFFAOYSA-N

Compound name

[2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-28-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-thiazol-4-yl]methyl N-methyl-N-(4-oxopentyl)carbamate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1352.2302	233.0
[M+Na]+	1374.2121	250.0
[M-H]-	1350.2156	234.3
[M+NH4]+	1369.2567	240.1
[M+K]+	1390.1861	240.4
[M+H-H2O]+	1334.2202	225.2
[M+HCOO]-	1396.2211	241.1
[M+CH3COO]-	1410.2368	243.4
[M+Na-2H]-	1372.1976	231.4
[M]+	1351.2224	273.4
[M]-	1351.2234	273.4

[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-tetraoxo-[?]yl]thiazol-4-yl]methyl n-methyl-n-(4-oxopentyl)carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe