Gleptoferronum [inn-latin] (C13H24O13)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(C(C(C(C(C(=O)O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C13H24O13/c14-1-4-6(17)8(19)11(22)13(26-4)25-2-3(15)5(16)7(18)9(20)10(21)12(23)24/h3-11,13-22H,1-2H2,(H,23,24)/t3?,4-,5?,6-,7?,8+,9?,10?,11-,13+/m1/s1

InChIKey

CDXJPGDTQSCRGD-BAMMHMRTSA-N

Compound name

2,3,4,5,6-pentahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoic 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]+	389.128976	178.9
[M+Na]+	411.110918	177.2
[M-H]-	387.114424	168.6
[M+NH4]+	406.155523	181.0
[M+K]+	427.084858	180.4
[M+H-H2O]+	371.118960	172.6
[M+HCOO]-	433.119901	178.5
[M+CH3COO]-	447.135551	205.7
[M+Na-2H]-	409.096366	170.2
[M]+	388.12115142	174.6
[M]-	388.12224858	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.128976

178.9

[M+Na]+

411.110918

177.2

[M-H]-

387.114424

168.6

[M+NH4]+

406.155523

181.0

[M+K]+

427.084858

180.4

[M+H-H2O]+

371.118960

172.6

[M+HCOO]-

433.119901

178.5

[M+CH3COO]-

447.135551

205.7

[M+Na-2H]-

409.096366

170.2

[M]+

388.12115142

174.6

[M]-

388.12224858

174.6

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

Gleptoferronum [inn-latin]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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