Schembl10767540 (C28H50O13)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCCC)CO)CO)O)O

InChI

InChI=1S/C28H50O13/c1-3-5-7-9-11-13-20(32)38-25-24(36)22(34)18(15-29)37-27(25)41-28(17-31)26(23(35)19(16-30)40-28)39-21(33)14-12-10-8-6-4-2/h18-19,22-27,29-31,34-36H,3-17H2,1-2H3/t18-,19-,22-,23-,24+,25-,26+,27-,28+/m1/s1

InChIKey

YLMISLCUEUTFJN-AVONVRORSA-N

Compound name

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-octanoyloxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-3-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]+	595.332406	236.4
[M+Na]+	617.314348	233.6
[M-H]-	593.317854	233.7
[M+NH4]+	612.358953	239.3
[M+K]+	633.288288	235.1
[M+H-H2O]+	577.322390	230.6
[M+HCOO]-	639.323331	256.7
[M+CH3COO]-	653.338981	249.4
[M+Na-2H]-	615.299796	228.4
[M]+	594.32458142	243.9
[M]-	594.32567858	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.332406

236.4

[M+Na]+

617.314348

233.6

[M-H]-

593.317854

233.7

[M+NH4]+

612.358953

239.3

[M+K]+

633.288288

235.1

[M+H-H2O]+

577.322390

230.6

[M+HCOO]-

639.323331

256.7

[M+CH3COO]-

653.338981

249.4

[M+Na-2H]-

615.299796

228.4

[M]+

594.32458142

243.9

[M]-

594.32567858

243.9

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

Schembl10767540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe