PubChemLite - N-[[(1r)-3-amino-1-hydroxy-3-oxo-propyl]-[(2r)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-dihydroxy-[(1r)-1-hydroxyethyl]-methyl-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide (C51H82N8O15)

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)C([C@@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O

InChI

InChI=1S/C51H82N8O15/c1-6-27(2)22-28(3)14-11-9-7-8-10-12-16-38(65)54-34-15-13-21-53-49(72)42-43(66)29(4)25-59(42)51(74)40(36(63)24-37(52)64)56-48(71)41(45(68)44(67)31-17-19-32(61)20-18-31)57-47(70)35-23-33(62)26-58(35)50(73)39(30(5)60)55-46(34)69/h17-20,27-30,33-36,39-45,60-63,66-68H,6-16,21-26H2,1-5H3,(H2,52,64)(H,53,72)(H,54,65)(H,55,69)(H,56,71)(H,57,70)/t27?,28?,29-,30+,33+,34?,35-,36+,39-,40-,41-,42-,43-,44+,45?/m0/s1

InChIKey

RTMQLLLPNLXDSP-LORNMRFGSA-N

Compound name

N-[(3S,6S,9S,11R,15S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-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]+	1047.5973	310.7
[M+Na]+	1069.5792	309.7
[M-H]-	1045.5827	303.9
[M+NH4]+	1064.6238	307.5
[M+K]+	1085.5532	297.6
[M+H-H2O]+	1029.5873	279.3
[M+HCOO]-	1091.5882	307.2
[M+CH3COO]-	1105.6039	309.2
[M+Na-2H]-	1067.5647	316.4
[M]+	1046.5895	318.3
[M]-	1046.5905	318.3

N-[[(1r)-3-amino-1-hydroxy-3-oxo-propyl]-[(2r)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-dihydroxy-[(1r)-1-hydroxyethyl]-methyl-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe