PubChemLite - (2s)-2-[[1-[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]azetidine-3-carbonyl]amino]pentanedioic acid (C57H56N14O13S6)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)N8CC(C8)C(=O)N[C@@H](CCC(=O)O)C(=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/C57H56N14O13S6/c1-24(2)40-55-70-43(36(90-55)19-84-5)48(79)59-16-38(73)67-44(45(76)26-9-7-6-8-10-26)54-65-34(22-88-54)52-63-32(20-86-52)42-28(50-64-33(21-85-50)47(78)62-31(15-37(72)58-4)53-69-41(25(3)89-53)49(80)68-40)11-12-29(60-42)51-66-35(23-87-51)56(81)71-17-27(18-71)46(77)61-30(57(82)83)13-14-39(74)75/h6-12,20-24,27,30-31,40,44-45,76H,13-19H2,1-5H3,(H,58,72)(H,59,79)(H,61,77)(H,62,78)(H,67,73)(H,68,80)(H,74,75)(H,82,83)/t30-,31?,40?,44?,45?/m0/s1

InChIKey

ZCXMEPUAAGMRNW-RTQTVCEVSA-N

Compound name

(2S)-2-[[1-[2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-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-8-yl]-1,3-thiazole-4-carbonyl]azetidine-3-carbonyl]amino]pentanedioic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1337.2549	247.6
[M+Na]+	1359.2368	262.9
[M-H]-	1335.2403	247.5
[M+NH4]+	1354.2814	253.5
[M+K]+	1375.2108	252.2
[M+H-H2O]+	1319.2449	234.1
[M+HCOO]-	1381.2458	254.1
[M+CH3COO]-	1395.2615	256.2
[M+Na-2H]-	1357.2223	244.3
[M]+	1336.2471	288.5
[M]-	1336.2481	288.5

(2s)-2-[[1-[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]azetidine-3-carbonyl]amino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe