Dtxsid30860598 (C20H36O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-18-15(26)12(9-22)31-20(18,10-23)32-19-17(28)16(27)14(25)11(8-21)29-19/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1

InChIKey

NQNJAPFIRPKTAS-OASARBKBSA-N

Compound name

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-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]+	469.227946	204.1
[M+Na]+	491.209888	204.7
[M-H]-	467.213394	201.5
[M+NH4]+	486.254493	208.5
[M+K]+	507.183828	205.6
[M+H-H2O]+	451.217930	199.2
[M+HCOO]-	513.218871	208.4
[M+CH3COO]-	527.234521	223.0
[M+Na-2H]-	489.195336	199.5
[M]+	468.22012142	207.1
[M]-	468.22121858	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.227946

204.1

[M+Na]+

491.209888

204.7

[M-H]-

467.213394

201.5

[M+NH4]+

486.254493

208.5

[M+K]+

507.183828

205.6

[M+H-H2O]+

451.217930

199.2

[M+HCOO]-

513.218871

208.4

[M+CH3COO]-

527.234521

223.0

[M+Na-2H]-

489.195336

199.5

[M]+

468.22012142

207.1

[M]-

468.22121858

207.1

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

Dtxsid30860598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe