PubChemLite - 3-[9-(3-aminopropyl)-3,24,27-tribenzyl-21-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanoic acid (C66H85N11O15)

Structural Information

Molecular Formula

SMILES

CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)O)CC(=O)O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C66H85N11O15/c1-38(2)32-47-59(85)75-52(36-42-20-12-7-13-21-42)66(92)77-31-15-23-53(77)64(90)74-49(34-41-18-10-6-11-19-41)61(87)72-48(33-40-16-8-5-9-17-40)60(86)73-51(37-55(81)82)62(88)68-46(28-29-54(79)80)58(84)71-50(35-43-24-26-44(78)27-25-43)63(89)76-56(39(3)4)65(91)69-45(22-14-30-67)57(83)70-47/h5-13,16-21,24-27,38-39,45-53,56,78H,14-15,22-23,28-37,67H2,1-4H3,(H,68,88)(H,69,91)(H,70,83)(H,71,84)(H,72,87)(H,73,86)(H,74,90)(H,75,85)(H,76,89)(H,79,80)(H,81,82)

InChIKey

BJSPSQYEAXWPOK-UHFFFAOYSA-N

Compound name

3-[9-(3-aminopropyl)-3,24,27-tribenzyl-21-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1272.6300	300.7
[M+Na]+	1294.6119	305.0
[M-H]-	1270.6154	290.5
[M+NH4]+	1289.6565	297.5
[M+K]+	1310.5859	281.1
[M+H-H2O]+	1254.6200	265.7
[M+HCOO]-	1316.6209	297.6
[M+CH3COO]-	1330.6366	299.5
[M+Na-2H]-	1292.5974	301.8
[M]+	1271.6222	312.5
[M]-	1271.6232	312.5

3-[9-(3-aminopropyl)-3,24,27-tribenzyl-21-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe