PubChemLite - N-[2-aminoethyl-guanidino-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide (C59H85N13O11)

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=C(N)N

InChI

InChI=1S/C59H85N13O11/c1-3-4-5-6-7-8-32-83-45-22-18-42(19-23-45)70-30-28-69(29-31-70)41-16-14-39(15-17-41)52(76)65-46-10-9-27-63-55(79)49-33-40(64-59(61)62)35-71(49)57(81)48(25-26-60)67-53(77)47(24-13-38-11-20-43(74)21-12-38)66-56(80)50-34-44(75)36-72(50)58(82)51(37(2)73)68-54(46)78/h11-12,14-23,37,40,44,46-51,73-75H,3-10,13,24-36,60H2,1-2H3,(H,63,79)(H,65,76)(H,66,80)(H,67,77)(H,68,78)(H4,61,62,64)/t37-,40+,44-,46+,47+,48+,49+,50+,51+/m1/s1

InChIKey

IJLMIWUNVYIOFY-FPOGLKNBSA-N

Compound name

N-[(3S,6S,9S,11R,15S,18S,24S,26S)-3-(2-aminoethyl)-26-(diaminomethylideneamino)-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]+	1152.6565	312.2
[M+Na]+	1174.6384	315.3
[M-H]-	1150.6419	301.3
[M+NH4]+	1169.6830	309.5
[M+K]+	1190.6124	302.9
[M+H-H2O]+	1134.6465	279.8
[M+HCOO]-	1196.6474	309.1
[M+CH3COO]-	1210.6631	310.7
[M+Na-2H]-	1172.6239	318.7
[M]+	1151.6487	325.8
[M]-	1151.6497	325.8

N-[2-aminoethyl-guanidino-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