PubChemLite - 107551-97-3 (C16H28O7)

Structural Information

Molecular Formula

SMILES

CC1CCC(C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C)C

InChI

InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1

InChIKey

CLJGMBYGTHRUNF-SHLVDPONSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic 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]+	333.19078	177.6
[M+Na]+	355.17272	180.1
[M-H]-	331.17622	178.6
[M+NH4]+	350.21732	187.5
[M+K]+	371.14666	179.7
[M+H-H2O]+	315.18076	171.6
[M+HCOO]-	377.18170	185.0
[M+CH3COO]-	391.19735	205.3
[M+Na-2H]-	353.15817	172.1
[M]+	332.18295	173.1
[M]-	332.18405	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.19078

177.6

[M+Na]+

355.17272

180.1

[M-H]-

331.17622

178.6

[M+NH4]+

350.21732

187.5

[M+K]+

371.14666

179.7

[M+H-H2O]+

315.18076

171.6

[M+HCOO]-

377.18170

185.0

[M+CH3COO]-

391.19735

205.3

[M+Na-2H]-

353.15817

172.1

[M]+

332.18295

173.1

[M]-

332.18405

173.1

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

107551-97-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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