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	278.4
[M+Na]+	738.54902	279.6
[M+NH4]+	733.59362	276.2
[M+K]+	754.52296	278.9
[M-H]-	714.55252	270.6
[M+Na-2H]-	736.53447	276.9
[M]+	715.55925	275.9
[M]-	715.56035	275.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.56708

278.4

[M+Na]+

738.54902

279.6

[M+NH4]+

733.59362

276.2

[M+K]+

754.52296

278.9

[M-H]-

714.55252

270.6

[M+Na-2H]-

736.53447

276.9

[M]+

715.55925

275.9

[M]-

715.56035

275.9

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

Patent stripe