PubChemLite - 6-[[[4-[(6-hydroxy-6-oxo-hexyl)carbamoyl]thiazol-2-yl]-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]methylsulfanyl]pyridine-3-carboxylic acid (C59H56N14O11S7)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)CSC4=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)NCCCCCC(=O)O)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C

InChI

InChI=1S/C59H56N14O11S7/c1-27(2)43-58-73-46(38(91-58)26-85-41-17-14-30(20-62-41)59(83)84)51(81)63-21-40(75)70-47(48(78)29-11-7-5-8-12-29)57-69-37(25-89-57)55-66-34(22-87-55)45-31(15-16-32(64-45)54-68-35(23-88-54)49(79)61-18-10-6-9-13-42(76)77)53-67-36(24-86-53)50(80)65-33(19-39(74)60-4)56-72-44(28(3)90-56)52(82)71-43/h5,7-8,11-12,14-17,20,22-25,27,33,43,47-48,78H,6,9-10,13,18-19,21,26H2,1-4H3,(H,60,74)(H,61,79)(H,63,81)(H,65,80)(H,70,75)(H,71,82)(H,76,77)(H,83,84)

InChIKey

FREKEDZLHJGBRL-UHFFFAOYSA-N

Compound name

6-[[8-[4-(5-carboxypentylcarbamoyl)-1,3-thiazol-2-yl]-35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-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]methylsulfanyl]pyridine-3-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1361.2370	244.6
[M+Na]+	1383.2189	261.8
[M-H]-	1359.2224	245.4
[M+NH4]+	1378.2635	251.5
[M+K]+	1399.1929	250.9
[M+H-H2O]+	1343.2270	233.6
[M+HCOO]-	1405.2279	252.3
[M+CH3COO]-	1419.2436	254.4
[M+Na-2H]-	1381.2044	242.6
[M]+	1360.2292	287.6
[M]-	1360.2302	287.6

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe