PubChemLite - Amino-dichloro-pentahydroxy-[3-hydroxy-5-[2-hydroxy-5-(5-oxo-1-phenyl-2-thioxo-imidazolidin-4-yl)phenoxy]phenyl]-pentaoxo-[?]carboxylic acid (C65H50Cl2N8O18S)

Structural Information

Molecular Formula

SMILES

C1[C@H](C(=O)NC(C(=O)N[C@@H]2C3=CC(=C(C(=C3)OC4=C(C=C(C=C4)[C@H]([C@H]5C(=O)N[C@@H](C6=C(C(=CC(=C6)O)O)C7=C(C=CC(=C7)[C@H](C(=O)N5)NC2=O)O)C(=O)O)O)Cl)O)OC8=C(C=C1C=C8)Cl)C9=CC(=CC(=C9)OC1=C(C=CC(=C1)C1C(=O)N(C(=S)N1)C1=CC=CC=C1)O)O)N

InChI

InChI=1S/C65H50Cl2N8O18S/c66-38-14-26-6-12-44(38)92-47-21-31-22-48(57(47)82)93-45-13-9-29(19-39(45)67)56(81)55-62(87)72-54(64(89)90)37-24-34(77)25-43(80)49(37)36-18-27(7-10-41(36)78)50(59(84)73-55)70-61(86)52(31)71-60(85)51(69-58(83)40(68)15-26)30-16-33(76)23-35(17-30)91-46-20-28(8-11-42(46)79)53-63(88)75(65(94)74-53)32-4-2-1-3-5-32/h1-14,16-25,40,50-56,76-82H,15,68H2,(H,69,83)(H,70,86)(H,71,85)(H,72,87)(H,73,84)(H,74,94)(H,89,90)/t40-,50-,51?,52-,53?,54+,55+,56-/m1/s1

InChIKey

ZTCUILBVVZSLGQ-HZZXSYORSA-N

Compound name

(1S,2R,19R,25R,28R,40S)-19-amino-5,15-dichloro-2,32,35,37,48-pentahydroxy-22-[3-hydroxy-5-[2-hydroxy-5-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)phenoxy]phenyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1333.2414	283.1
[M+Na]+	1355.2233	297.7
[M-H]-	1331.2268	281.6
[M+NH4]+	1350.2679	286.8
[M+K]+	1371.1973	278.5
[M+H-H2O]+	1315.2314	272.5
[M+HCOO]-	1377.2323	287.4
[M+CH3COO]-	1391.2480	288.8
[M+Na-2H]-	1353.2088	285.6
[M]+	1332.2336	301.6
[M]-	1332.2346	301.6

Amino-dichloro-pentahydroxy-[3-hydroxy-5-[2-hydroxy-5-(5-oxo-1-phenyl-2-thioxo-imidazolidin-4-yl)phenoxy]phenyl]-pentaoxo-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe