PubChemLite - 3-[4-[[[4-[(3-tert-butoxy-3-oxo-propyl)carbamoyl]thiazol-2-yl]-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]methyldisulfanyl]phenyl]propanoic acid (C63H63N13O11S8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=CC=C(C=C4)CCC(=O)O)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/C63H63N13O11S8/c1-30(2)47-62-76-50(42(94-62)29-92-95-34-16-13-32(14-17-34)15-20-45(79)80)55(85)66-24-44(78)73-51(52(82)33-11-9-8-10-12-33)61-72-41(28-91-61)59-69-38(25-89-59)49-35(18-19-36(67-49)58-71-39(26-90-58)53(83)65-22-21-46(81)87-63(4,5)6)57-70-40(27-88-57)54(84)68-37(23-43(77)64-7)60-75-48(31(3)93-60)56(86)74-47/h8-14,16-19,25-28,30,37,47,51-52,82H,15,20-24,29H2,1-7H3,(H,64,77)(H,65,83)(H,66,85)(H,68,84)(H,73,78)(H,74,86)(H,79,80)

InChIKey

HHECRLZXKGJPJK-UHFFFAOYSA-N

Compound name

3-[4-[[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-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-28-yl]methyldisulfanyl]phenyl]propanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1434.2608	247.5
[M+Na]+	1456.2427	264.9
[M-H]-	1432.2462	250.1
[M+NH4]+	1451.2873	254.9
[M+K]+	1472.2167	254.0
[M+H-H2O]+	1416.2508	238.4
[M+HCOO]-	1478.2517	255.7
[M+CH3COO]-	1492.2674	257.6
[M+Na-2H]-	1454.2282	248.6
[M]+	1433.2530	290.0
[M]-	1433.2540	290.0

3-[4-[[[4-[(3-tert-butoxy-3-oxo-propyl)carbamoyl]thiazol-2-yl]-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]methyldisulfanyl]phenyl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe