PubChemLite - 10,12-dimethyl-tetradecanoic acid {3-(2-carbamoyl-1-hydroxy-ethyl)-11,25-dihydroxy-15-(1-hydroxy-ethyl)-6-[2-(4-hydroxy-phenyl)-ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaaza-tricyclo[22.3.0.0~9,13~]heptacos-18-yl}-amide (C51H82N8O13)

Structural Information

Molecular Formula

SMILES

CCC(C)CC(C)CCCCCCCCC(=O)NC1CCCNC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)CCC4=CC=C(C=C4)O)[C@@H](CC(=O)N)O)C)O

InChI

InChI=1S/C51H82N8O13/c1-6-29(2)24-30(3)14-11-9-7-8-10-12-16-41(65)54-36-15-13-23-53-49(70)44-45(66)31(4)27-59(44)51(72)43(39(63)26-40(52)64)57-47(68)37(22-19-33-17-20-34(61)21-18-33)55-48(69)38-25-35(62)28-58(38)50(71)42(32(5)60)56-46(36)67/h17-18,20-21,29-32,35-39,42-45,60-63,66H,6-16,19,22-28H2,1-5H3,(H2,52,64)(H,53,70)(H,54,65)(H,55,69)(H,56,67)(H,57,68)/t29?,30?,31-,32+,35+,36?,37-,38-,39+,42-,43-,44-,45-/m0/s1

InChIKey

XYZCJMODJVDCJD-WGFNUKEGSA-N

Compound name

N-[(3S,6S,9S,11R,15S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1015.6074	310.5
[M+Na]+	1037.5894	310.9
[M-H]-	1013.5929	302.2
[M+NH4]+	1032.6340	307.3
[M+K]+	1053.5633	297.7
[M+H-H2O]+	997.59742	279.4
[M+HCOO]-	1059.5984	307.2
[M+CH3COO]-	1073.6140	309.2
[M+Na-2H]-	1035.5748	314.4
[M]+	1014.5996	317.8
[M]-	1014.6007	317.8

10,12-dimethyl-tetradecanoic acid {3-(2-carbamoyl-1-hydroxy-ethyl)-11,25-dihydroxy-15-(1-hydroxy-ethyl)-6-[2-(4-hydroxy-phenyl)-ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaaza-tricyclo[22.3.0.0~9,13~]heptacos-18-yl}-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe