PubChemLite - N-[[(1s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-tetrahydroxy-[(1r)-1-hydroxyethyl]-(hydroxymethyl)-methyl-heptaoxo-[?]yl]-12-methyl-tetradecanamide (C49H78N8O17)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)C2[C@H]([C@H](CN2C(=O)C(NC(=O)C(NC(=O)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](C(C4=CC=C(C=C4)O)O)O)CO)C)O)O)O

InChI

InChI=1S/C49H78N8O17/c1-5-25(2)14-12-10-8-6-7-9-11-13-15-35(63)50-31-21-34(62)44(69)54-46(71)38-39(64)26(3)22-57(38)47(72)32(24-58)51-45(70)37(41(66)40(65)28-16-18-29(60)19-17-28)53-49(74)55-43(68)33-20-30(61)23-56(33)48(73)36(27(4)59)52-42(31)67/h16-19,25-27,30-34,36-41,44,58-62,64-66,69H,5-15,20-24H2,1-4H3,(H,50,63)(H,51,70)(H,52,67)(H,54,71)(H2,53,55,68,74)/t25?,26-,27+,30+,31-,32?,33-,34+,36-,37?,38?,39-,40?,41-,44+/m0/s1

InChIKey

UXIRFQPBPZYIBV-QQTLFGACSA-N

Compound name

N-[(11S,13R,17S,20S,22R,23R,27S,28S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-13,22,23,27-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-28-methyl-2,5,8,10,16,19,25-heptaoxo-1,4,7,9,15,18,24-heptazatricyclo[24.3.0.011,15]nonacosan-20-yl]-12-methyltetradecanamide

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1051.5558	301.4
[M+Na]+	1073.5377	300.9
[M-H]-	1049.5412	291.4
[M+NH4]+	1068.5823	297.1
[M+K]+	1089.5117	287.7
[M+H-H2O]+	1033.5458	271.5
[M+HCOO]-	1095.5467	297.2
[M+CH3COO]-	1109.5624	299.4
[M+Na-2H]-	1071.5232	301.3
[M]+	1050.5480	300.4
[M]-	1050.5490	300.4

N-[[(1s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-tetrahydroxy-[(1r)-1-hydroxyethyl]-(hydroxymethyl)-methyl-heptaoxo-[?]yl]-12-methyl-tetradecanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe