PubChemLite - 2-[2-[[[4-[(3-tert-butoxy-3-oxo-propyl)carbamoyl]thiazol-2-yl]-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]methyldisulfanyl]propanoylamino]acetic acid (C59H62N14O12S8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC(C)C(=O)NCC(=O)O)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NCCC(=O)OC(C)(C)C)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C

InChI

InChI=1S/C59H62N14O12S8/c1-26(2)42-58-73-45(37(92-58)25-90-93-28(4)48(80)63-20-40(76)77)51(83)62-19-39(75)70-46(47(79)29-12-10-9-11-13-29)57-69-36(24-89-57)55-66-33(21-87-55)44-30(14-15-31(64-44)54-68-34(22-88-54)49(81)61-17-16-41(78)85-59(5,6)7)53-67-35(23-86-53)50(82)65-32(18-38(74)60-8)56-72-43(27(3)91-56)52(84)71-42/h9-15,21-24,26,28,32,42,46-47,79H,16-20,25H2,1-8H3,(H,60,74)(H,61,81)(H,62,83)(H,63,80)(H,65,82)(H,70,75)(H,71,84)(H,76,77)

InChIKey

HKVFNUSHIDMSEC-UHFFFAOYSA-N

Compound name

2-[2-[[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]propanoylamino]acetic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1415.2511	249.2
[M+Na]+	1437.2330	265.5
[M-H]-	1413.2365	251.6
[M+NH4]+	1432.2776	256.3
[M+K]+	1453.2070	255.4
[M+H-H2O]+	1397.2411	239.9
[M+HCOO]-	1459.2420	257.0
[M+CH3COO]-	1473.2577	258.9
[M+Na-2H]-	1435.2185	251.3
[M]+	1414.2433	292.2
[M]-	1414.2443	292.2

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe