PubChemLite - 6-[[[4-[(3-tert-butoxy-3-oxo-propyl)carbamoyl]thiazol-2-yl]-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]methyldisulfanyl]pyridine-3-carboxylic acid (C60H58N14O11S8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=NC=C(C=C4)C(=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/C60H58N14O11S8/c1-27(2)43-58-74-46(38(92-58)26-90-93-41-16-13-30(20-63-41)59(83)84)51(81)64-21-40(76)71-47(48(78)29-11-9-8-10-12-29)57-70-37(25-89-57)55-67-34(22-87-55)45-31(14-15-32(65-45)54-69-35(23-88-54)49(79)62-18-17-42(77)85-60(4,5)6)53-68-36(24-86-53)50(80)66-33(19-39(75)61-7)56-73-44(28(3)91-56)52(82)72-43/h8-16,20,22-25,27,33,43,47-48,78H,17-19,21,26H2,1-7H3,(H,61,75)(H,62,79)(H,64,81)(H,66,80)(H,71,76)(H,72,82)(H,83,84)

InChIKey

HGYSLJFERXWRMH-UHFFFAOYSA-N

Compound name

6-[[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]pyridine-3-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1407.2248	242.4
[M+Na]+	1429.2067	259.6
[M-H]-	1405.2102	244.1
[M+NH4]+	1424.2513	249.5
[M+K]+	1445.1807	248.5
[M+H-H2O]+	1389.2148	233.5
[M+HCOO]-	1451.2157	250.4
[M+CH3COO]-	1465.2314	252.4
[M+Na-2H]-	1427.1922	242.5
[M]+	1406.2170	284.1
[M]-	1406.2180	284.1

6-[[[4-[(3-tert-butoxy-3-oxo-propyl)carbamoyl]thiazol-2-yl]-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]methyldisulfanyl]pyridine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe