PubChemLite - 10,12-dimethyl-tetradecanoic acid [3-(2-carbamoyl-1-hydroxy-ethyl)-6-[1,2-dihydroxy-2-(4-hydroxy-phenyl)-ethyl]-11,25-dihydroxy-15-(1-hydroxy-ethyl)-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 (C50H80N8O15)

Structural Information

Molecular Formula

SMILES

CCC(C)CC(C)CCCCCCCCC(=O)NC1CCCNC(=O)[C@@H]2[C@H](CCN2C(=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)O

InChI

InChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)/t27?,28?,29-,32-,33?,34+,35+,36-,39+,40+,41+,42+,43-,44?/m1/s1

InChIKey

CAUDURDUCQQHDE-UVQGGVJESA-N

Compound name

N-[(3S,6S,9S,11R,15S,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-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]+	1033.5816	306.5
[M+Na]+	1055.5635	305.2
[M-H]-	1031.5670	299.3
[M+NH4]+	1050.6081	303.1
[M+K]+	1071.5375	293.7
[M+H-H2O]+	1015.5716	274.8
[M+HCOO]-	1077.5725	303.0
[M+CH3COO]-	1091.5882	305.0
[M+Na-2H]-	1053.5490	311.7
[M]+	1032.5738	313.8
[M]-	1032.5748	313.8

10,12-dimethyl-tetradecanoic acid [3-(2-carbamoyl-1-hydroxy-ethyl)-6-[1,2-dihydroxy-2-(4-hydroxy-phenyl)-ethyl]-11,25-dihydroxy-15-(1-hydroxy-ethyl)-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

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