PubChemLite - (+)-soyacerebroside i (C40H75NO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H75NO9/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/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26-

InChIKey

HOMYIYLRRDTKAA-UYIJODJPSA-N

Compound name

2-hydroxy-N-[(4Z,8Z)-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]+	714.55148	274.0
[M+Na]+	736.53342	275.4
[M-H]-	712.53692	267.5
[M+NH4]+	731.57802	270.1
[M+K]+	752.50736	276.6
[M+H-H2O]+	696.54146	270.9
[M+HCOO]-	758.54240	272.4
[M+CH3COO]-	772.55805	278.0
[M+Na-2H]-	734.51887	252.8
[M]+	713.54365	266.4
[M]-	713.54475	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.55148

274.0

[M+Na]+

736.53342

275.4

[M-H]-

712.53692

267.5

[M+NH4]+

731.57802

270.1

[M+K]+

752.50736

276.6

[M+H-H2O]+

696.54146

270.9

[M+HCOO]-

758.54240

272.4

[M+CH3COO]-

772.55805

278.0

[M+Na-2H]-

734.51887

252.8

[M]+

713.54365

266.4

[M]-

713.54475

266.4

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

(+)-soyacerebroside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe