PubChemLite - 17-(beta-d-glucosyloxy)oleate (C24H44O8)

Structural Information

Molecular Formula

SMILES

CC(CCCCCC/C=C\CCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C24H44O8/c1-18(31-24-23(30)22(29)21(28)19(17-25)32-24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20(26)27/h2-3,18-19,21-25,28-30H,4-17H2,1H3,(H,26,27)/b3-2-/t18?,19-,21-,22+,23-,24-/m1/s1

InChIKey

URYIEBAECVJCIQ-GBUXOBLISA-N

Compound name

(Z)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoic acid

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]+	461.31090	216.1
[M+Na]+	483.29284	214.6
[M-H]-	459.29634	210.6
[M+NH4]+	478.33744	219.8
[M+K]+	499.26678	211.6
[M+H-H2O]+	443.30088	208.4
[M+HCOO]-	505.30182	222.6
[M+CH3COO]-	519.31747	227.2
[M+Na-2H]-	481.27829	208.0
[M]+	460.30307	218.9
[M]-	460.30417	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.31090

216.1

[M+Na]+

483.29284

214.6

[M-H]-

459.29634

210.6

[M+NH4]+

478.33744

219.8

[M+K]+

499.26678

211.6

[M+H-H2O]+

443.30088

208.4

[M+HCOO]-

505.30182

222.6

[M+CH3COO]-

519.31747

227.2

[M+Na-2H]-

481.27829

208.0

[M]+

460.30307

218.9

[M]-

460.30417

218.9

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

17-(beta-d-glucosyloxy)oleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe