PubChemLite - Psychosine (C24H47NO7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O

InChI

InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1

InChIKey

HHJTWTPUPVQKNA-PIIMIWFASA-N

Compound name

(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	462.34255	219.3
[M+Na]+	484.32449	216.8
[M-H]-	460.32799	213.3
[M+NH4]+	479.36909	222.5
[M+K]+	500.29843	213.5
[M+H-H2O]+	444.33253	211.2
[M+HCOO]-	506.33347	225.8
[M+CH3COO]-	520.34912	230.8
[M+Na-2H]-	482.30994	210.2
[M]+	461.33472	219.5
[M]-	461.33582	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.34255

219.3

[M+Na]+

484.32449

216.8

[M-H]-

460.32799

213.3

[M+NH4]+

479.36909

222.5

[M+K]+

500.29843

213.5

[M+H-H2O]+

444.33253

211.2

[M+HCOO]-

506.33347

225.8

[M+CH3COO]-

520.34912

230.8

[M+Na-2H]-

482.30994

210.2

[M]+

461.33472

219.5

[M]-

461.33582

219.5

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

Psychosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe