PubChemLite - 2-octanoyl-3-(beta-d-galactosyl)-sn-glycerol (C17H32O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)O[C@H](CO)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C17H32O9/c1-2-3-4-5-6-7-13(20)25-11(8-18)10-24-17-16(23)15(22)14(21)12(9-19)26-17/h11-12,14-19,21-23H,2-10H2,1H3/t11-,12-,14+,15+,16-,17-/m1/s1

InChIKey

NNHSWMTXJFHTRP-XUGNVDHISA-N

Compound name

[(2R)-1-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate

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]+	381.21190	188.9
[M+Na]+	403.19384	190.0
[M-H]-	379.19734	184.7
[M+NH4]+	398.23844	195.9
[M+K]+	419.16778	189.6
[M+H-H2O]+	363.20188	182.1
[M+HCOO]-	425.20282	197.8
[M+CH3COO]-	439.21847	209.8
[M+Na-2H]-	401.17929	184.4
[M]+	380.20407	191.4
[M]-	380.20517	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.21190

188.9

[M+Na]+

403.19384

190.0

[M-H]-

379.19734

184.7

[M+NH4]+

398.23844

195.9

[M+K]+

419.16778

189.6

[M+H-H2O]+

363.20188

182.1

[M+HCOO]-

425.20282

197.8

[M+CH3COO]-

439.21847

209.8

[M+Na-2H]-

401.17929

184.4

[M]+

380.20407

191.4

[M]-

380.20517

191.4

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

2-octanoyl-3-(beta-d-galactosyl)-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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