PubChemLite - Ns00117656 (C17H24O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C17H24O8/c1-8-5-4-6-9(2)14(8)23-7-10(3)24-17-13(20)11(18)12(19)15(25-17)16(21)22/h4-6,10-13,15,17-20H,7H2,1-3H3,(H,21,22)/t10?,11-,12-,13+,15-,17?/m0/s1

InChIKey

RWJCSHWLXABCAS-RNQPHIEHSA-N

Compound name

(2S,3S,4S,5R)-6-[1-(2,6-dimethylphenoxy)propan-2-yloxy]-3,4,5-trihydroxyoxane-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]+	357.15441	180.2
[M+Na]+	379.13635	184.8
[M-H]-	355.13985	182.2
[M+NH4]+	374.18095	189.1
[M+K]+	395.11029	184.6
[M+H-H2O]+	339.14439	173.2
[M+HCOO]-	401.14533	191.8
[M+CH3COO]-	415.16098	209.3
[M+Na-2H]-	377.12180	177.0
[M]+	356.14658	181.6
[M]-	356.14768	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.15441

180.2

[M+Na]+

379.13635

184.8

[M-H]-

355.13985

182.2

[M+NH4]+

374.18095

189.1

[M+K]+

395.11029

184.6

[M+H-H2O]+

339.14439

173.2

[M+HCOO]-

401.14533

191.8

[M+CH3COO]-

415.16098

209.3

[M+Na-2H]-

377.12180

177.0

[M]+

356.14658

181.6

[M]-

356.14768

181.6

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

Ns00117656

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe