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]+	461.310896	216.1
[M+Na]+	483.292838	214.6
[M-H]-	459.296344	210.6
[M+NH4]+	478.337443	219.8
[M+K]+	499.266778	211.6
[M+H-H2O]+	443.300880	208.4
[M+HCOO]-	505.301821	222.6
[M+CH3COO]-	519.317471	227.2
[M+Na-2H]-	481.278286	208.0
[M]+	460.30307142	218.9
[M]-	460.30416858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.310896

216.1

[M+Na]+

483.292838

214.6

[M-H]-

459.296344

210.6

[M+NH4]+

478.337443

219.8

[M+K]+

499.266778

211.6

[M+H-H2O]+

443.300880

208.4

[M+HCOO]-

505.301821

222.6

[M+CH3COO]-

519.317471

227.2

[M+Na-2H]-

481.278286

208.0

[M]+

460.30307142

218.9

[M]-

460.30416858

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

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