PubChemLite - N-[amino-(2-aminoethyl)-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide (C58H83N11O11)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)CCN)N

InChI

InChI=1S/C58H83N11O11/c1-3-4-5-6-7-8-32-80-45-22-18-42(19-23-45)67-30-28-66(29-31-67)41-16-14-39(15-17-41)52(73)62-46-10-9-27-61-55(76)49-33-40(60)35-68(49)57(78)48(25-26-59)64-53(74)47(24-13-38-11-20-43(71)21-12-38)63-56(77)50-34-44(72)36-69(50)58(79)51(37(2)70)65-54(46)75/h11-12,14-23,37,40,44,46-51,70-72H,3-10,13,24-36,59-60H2,1-2H3,(H,61,76)(H,62,73)(H,63,77)(H,64,74)(H,65,75)/t37-,40+,44-,46+,47+,48+,49+,50+,51+/m1/s1

InChIKey

MSJDUQZAGFVJTF-FPOGLKNBSA-N

Compound name

N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-3-(2-aminoethyl)-11-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1110.6346	306.6
[M+Na]+	1132.6165	310.9
[M-H]-	1108.6200	295.1
[M+NH4]+	1127.6611	303.9
[M+K]+	1148.5905	296.2
[M+H-H2O]+	1092.6246	274.7
[M+HCOO]-	1154.6255	303.8
[M+CH3COO]-	1168.6412	305.7
[M+Na-2H]-	1130.6020	308.3
[M]+	1109.6268	318.0
[M]-	1109.6278	318.0

N-[amino-(2-aminoethyl)-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe