PubChemLite - 58064-47-4 (C28H50O13)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)OC(=O)CCCCCCC

InChI

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

InChIKey

CNKUKIOFIFZPTN-UHFFFAOYSA-N

Compound name

[4-hydroxy-5-(hydroxymethyl)-3-octanoyloxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 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]+	595.33241	236.4
[M+Na]+	617.31435	233.6
[M-H]-	593.31785	233.7
[M+NH4]+	612.35895	239.3
[M+K]+	633.28829	235.1
[M+H-H2O]+	577.32239	230.6
[M+HCOO]-	639.32333	256.7
[M+CH3COO]-	653.33898	249.4
[M+Na-2H]-	615.29980	228.4
[M]+	594.32458	243.9
[M]-	594.32568	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.33241

236.4

[M+Na]+

617.31435

233.6

[M-H]-

593.31785

233.7

[M+NH4]+

612.35895

239.3

[M+K]+

633.28829

235.1

[M+H-H2O]+

577.32239

230.6

[M+HCOO]-

639.32333

256.7

[M+CH3COO]-

653.33898

249.4

[M+Na-2H]-

615.29980

228.4

[M]+

594.32458

243.9

[M]-

594.32568

243.9

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

58064-47-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe