PubChemLite - Lucyobroside (C39H73NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C/CC/C=C/CCCCCCCCCC)O)O

InChI

InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-19-14-12-10-8-6-4-2/h18,20,25,27,31-37,39,41-46H,3-17,19,21-24,26,28-30H2,1-2H3,(H,40,47)/b20-18+,27-25+

InChIKey

ILIBLZKROFPFRG-OQHYMBEVSA-N

Compound name

2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]tetradecanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	700.53578	270.8
[M+Na]+	722.51772	272.4
[M-H]-	698.52122	264.7
[M+NH4]+	717.56232	266.9
[M+K]+	738.49166	273.1
[M+H-H2O]+	682.52576	267.8
[M+HCOO]-	744.52670	269.6
[M+CH3COO]-	758.54235	275.3
[M+Na-2H]-	720.50317	250.0
[M]+	699.52795	263.1
[M]-	699.52905	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.53578

270.8

[M+Na]+

722.51772

272.4

[M-H]-

698.52122

264.7

[M+NH4]+

717.56232

266.9

[M+K]+

738.49166

273.1

[M+H-H2O]+

682.52576

267.8

[M+HCOO]-

744.52670

269.6

[M+CH3COO]-

758.54235

275.3

[M+Na-2H]-

720.50317

250.0

[M]+

699.52795

263.1

[M]-

699.52905

263.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lucyobroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe