PubChemLite - N-[(4e,8z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-glucoside (C40H75NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19+,29-27+

InChIKey

VCLOTRNDBUPTQD-ZNPGVSGMSA-N

Compound name

N-[(4E,8E)-3-hydroxy-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]+	698.55654	274.1
[M+Na]+	720.53848	276.6
[M-H]-	696.54198	266.1
[M+NH4]+	715.58308	270.2
[M+K]+	736.51242	277.1
[M+H-H2O]+	680.54652	271.4
[M+HCOO]-	742.54746	276.6
[M+CH3COO]-	756.56311	276.9
[M+Na-2H]-	718.52393	253.2
[M]+	697.54871	267.1
[M]-	697.54981	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.55654

274.1

[M+Na]+

720.53848

276.6

[M-H]-

696.54198

266.1

[M+NH4]+

715.58308

270.2

[M+K]+

736.51242

277.1

[M+H-H2O]+

680.54652

271.4

[M+HCOO]-

742.54746

276.6

[M+CH3COO]-

756.56311

276.9

[M+Na-2H]-

718.52393

253.2

[M]+

697.54871

267.1

[M]-

697.54981

267.1

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

N-[(4e,8z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe