Refchem:1093145 (C17H22O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C17H22O11/c18-8(5-7-1-3-9(19)10(20)6-7)2-4-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-20,22-24H,2,4-5H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1

InChIKey

FZTBEBWSWJPSHQ-AHLSELSJSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy-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]+	403.123476	186.1
[M+Na]+	425.105418	188.3
[M-H]-	401.108924	183.8
[M+NH4]+	420.150023	190.3
[M+K]+	441.079358	188.7
[M+H-H2O]+	385.113460	178.8
[M+HCOO]-	447.114401	192.7
[M+CH3COO]-	461.130051	211.5
[M+Na-2H]-	423.090866	181.1
[M]+	402.11565142	185.1
[M]-	402.11674858	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.123476

186.1

[M+Na]+

425.105418

188.3

[M-H]-

401.108924

183.8

[M+NH4]+

420.150023

190.3

[M+K]+

441.079358

188.7

[M+H-H2O]+

385.113460

178.8

[M+HCOO]-

447.114401

192.7

[M+CH3COO]-

461.130051

211.5

[M+Na-2H]-

423.090866

181.1

[M]+

402.11565142

185.1

[M]-

402.11674858

185.1

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

Refchem:1093145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe