PubChemLite - (4s)-5-(2,3-dihydroxypropylamino)-4-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]-5-oxo-pentanoic acid (C56H58N14O13S6)

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)N[C@@H](CCC(=O)O)C(=O)NCC(CO)O)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C

InChI

InChI=1S/C56H58N14O13S6/c1-24(2)40-56-70-43(36(89-56)19-83-5)49(81)59-17-38(74)67-44(45(77)26-9-7-6-8-10-26)55-66-35(23-87-55)53-63-32(20-85-53)42-28(51-64-33(21-84-51)48(80)62-31(15-37(73)57-4)54-69-41(25(3)88-54)50(82)68-40)11-12-30(60-42)52-65-34(22-86-52)47(79)61-29(13-14-39(75)76)46(78)58-16-27(72)18-71/h6-12,20-24,27,29,31,40,44-45,71-72,77H,13-19H2,1-5H3,(H,57,73)(H,58,78)(H,59,81)(H,61,79)(H,62,80)(H,67,74)(H,68,82)(H,75,76)/t27?,29-,31?,40?,44?,45?/m0/s1

InChIKey

WQGBPIIMNGXXCV-BHYNZCPZSA-N

Compound name

(4S)-5-(2,3-dihydroxypropylamino)-4-[[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]amino]-5-oxopentanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1327.2705	257.7
[M+Na]+	1349.2524	273.4
[M-H]-	1325.2559	258.1
[M+NH4]+	1344.2970	264.0
[M+K]+	1365.2264	263.8
[M+H-H2O]+	1309.2605	243.6
[M+HCOO]-	1371.2614	264.3
[M+CH3COO]-	1385.2771	266.2
[M+Na-2H]-	1347.2379	255.4
[M]+	1326.2627	301.6
[M]-	1326.2637	301.6

(4s)-5-(2,3-dihydroxypropylamino)-4-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]-5-oxo-pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe