PubChemLite - 2-[5-[[[4-[(3-tert-butoxy-3-oxo-propyl)carbamoyl]thiazol-2-yl]-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]methyldisulfanyl]tetrazol-1-yl]acetic acid (C57H57N17O11S8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=NN=NN4CC(=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/C57H57N17O11S8/c1-25(2)40-55-70-43(35(92-55)24-90-93-56-71-72-73-74(56)19-38(77)78)48(83)60-18-37(76)67-44(45(80)27-11-9-8-10-12-27)54-66-34(23-89-54)52-63-31(20-87-52)42-28(13-14-29(61-42)51-65-32(21-88-51)46(81)59-16-15-39(79)85-57(4,5)6)50-64-33(22-86-50)47(82)62-30(17-36(75)58-7)53-69-41(26(3)91-53)49(84)68-40/h8-14,20-23,25,30,40,44-45,80H,15-19,24H2,1-7H3,(H,58,75)(H,59,81)(H,60,83)(H,62,82)(H,67,76)(H,68,84)(H,77,78)

InChIKey

RRAJFRQTWSMCTI-UHFFFAOYSA-N

Compound name

2-[5-[[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]tetrazol-1-yl]acetic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1412.2262	236.6
[M+Na]+	1434.2081	252.8
[M-H]-	1410.2116	236.0
[M+NH4]+	1429.2527	242.7
[M+K]+	1450.1821	242.4
[M+H-H2O]+	1394.2162	228.6
[M+HCOO]-	1456.2171	243.7
[M+CH3COO]-	1470.2328	245.8
[M+Na-2H]-	1432.1936	233.1
[M]+	1411.2184	274.0
[M]-	1411.2194	274.0

2-[5-[[[4-[(3-tert-butoxy-3-oxo-propyl)carbamoyl]thiazol-2-yl]-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]methyldisulfanyl]tetrazol-1-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe