PubChemLite - 2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide (C41H77NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C/CC/C=C(\C)/CCCCCCCCC)O)O

InChI

InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+

InChIKey

YBSQGNFRWZKFMJ-BOLNYJQLSA-N

Compound name

2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide

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]+	728.56708	279.6
[M+Na]+	750.54902	281.1
[M+NH4]+	745.59362	278.1
[M+K]+	766.52296	280.6
[M-H]-	726.55252	273.4
[M+Na-2H]-	748.53447	278.5
[M]+	727.55925	277.7
[M]-	727.56035	277.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.56708

279.6

[M+Na]+

750.54902

281.1

[M+NH4]+

745.59362

278.1

[M+K]+

766.52296

280.6

[M-H]-

726.55252

273.4

[M+Na-2H]-

748.53447

278.5

[M]+

727.55925

277.7

[M]-

727.56035

277.7

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

2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe