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]+	333.190776	177.6
[M+Na]+	355.172718	180.1
[M-H]-	331.176224	178.6
[M+NH4]+	350.217323	187.5
[M+K]+	371.146658	179.7
[M+H-H2O]+	315.180760	171.6
[M+HCOO]-	377.181701	185.0
[M+CH3COO]-	391.197351	205.3
[M+Na-2H]-	353.158166	172.1
[M]+	332.18295142	173.1
[M]-	332.18404858	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.190776

177.6

[M+Na]+

355.172718

180.1

[M-H]-

331.176224

178.6

[M+NH4]+

350.217323

187.5

[M+K]+

371.146658

179.7

[M+H-H2O]+

315.180760

171.6

[M+HCOO]-

377.181701

185.0

[M+CH3COO]-

391.197351

205.3

[M+Na-2H]-

353.158166

172.1

[M]+

332.18295142

173.1

[M]-

332.18404858

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

Literature stripe

Patent stripe