PubChemLite - As 1-5 (C40H77NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C/CCCCCCCCCCCCC)O)O

InChI

InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+

InChIKey

FMRHRMJAYYLKAI-BYCLXTJYSA-N

Compound name

2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-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]+	716.56708	276.9
[M+Na]+	738.54902	277.7
[M-H]-	714.55252	269.6
[M+NH4]+	733.59362	272.6
[M+K]+	754.52296	279.3
[M+H-H2O]+	698.55706	273.7
[M+HCOO]-	760.55800	274.3
[M+CH3COO]-	774.57365	278.9
[M+Na-2H]-	736.53447	255.1
[M]+	715.55925	269.4
[M]-	715.56035	269.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.56708

276.9

[M+Na]+

738.54902

277.7

[M-H]-

714.55252

269.6

[M+NH4]+

733.59362

272.6

[M+K]+

754.52296

279.3

[M+H-H2O]+

698.55706

273.7

[M+HCOO]-

760.55800

274.3

[M+CH3COO]-

774.57365

278.9

[M+Na-2H]-

736.53447

255.1

[M]+

715.55925

269.4

[M]-

715.56035

269.4

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

As 1-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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