PubChemLite - Ethane; 2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-[(4-methylpiperazin-1-yl)methyl]-tetraoxo-[?]yl]-n-(3-morpholinopropyl)thiazole-4-carboxamide (C59H66N16O8S6)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CN4CCN(CC4)C)C(=O)NCC(=O)NC(C5=NC(=CS5)C6=NC(=CS6)C7=C(C=CC(=N7)C8=NC(=CS8)C(=O)NCCCN9CCOCC9)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C

InChI

InChI=1S/C59H66N16O8S6/c1-31(2)44-59-72-47(41(89-59)26-75-18-16-73(5)17-19-75)52(81)62-25-43(77)69-48(49(78)33-10-7-6-8-11-33)58-68-40(30-87-58)56-65-37(27-85-56)46-34(12-13-35(63-46)55-67-38(28-86-55)50(79)61-14-9-15-74-20-22-83-23-21-74)54-66-39(29-84-54)51(80)64-36(24-42(76)60-4)57-71-45(32(3)88-57)53(82)70-44/h6-8,10-13,27-31,36,44,48-49,78H,9,14-26H2,1-5H3,(H,60,76)(H,61,79)(H,62,81)(H,64,80)(H,69,77)(H,70,82)

InChIKey

UCYPUWQNJXQFTO-UHFFFAOYSA-N

Compound name

2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-28-[(4-methylpiperazin-1-yl)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]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1319.3647	232.1
[M+Na]+	1341.3466	248.2
[M-H]-	1317.3501	229.3
[M+NH4]+	1336.3912	237.6
[M+K]+	1357.3206	237.9
[M+H-H2O]+	1301.3547	220.5
[M+HCOO]-	1363.3556	238.7
[M+CH3COO]-	1377.3713	241.2
[M+Na-2H]-	1339.3321	227.7
[M]+	1318.3569	270.7
[M]-	1318.3579	270.7

Ethane; 2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-[(4-methylpiperazin-1-yl)methyl]-tetraoxo-[?]yl]-n-(3-morpholinopropyl)thiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe