80183-07-9 (C16H19ClO9)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H19ClO9/c1-16(2,26-8-5-3-7(17)4-6-8)15(23)25-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-6,9-12,14,18-20H,1-2H3,(H,21,22)/t9-,10-,11+,12-,14?/m0/s1

InChIKey

LCJVUUVMVSSIGZ-ZAOAHOKWSA-N

Compound name

(2S,3S,4S,5R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]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]+	391.079026	178.8
[M+Na]+	413.060968	184.2
[M-H]-	389.064474	181.2
[M+NH4]+	408.105573	187.1
[M+K]+	429.034908	183.5
[M+H-H2O]+	373.069010	173.7
[M+HCOO]-	435.069951	185.5
[M+CH3COO]-	449.085601	210.2
[M+Na-2H]-	411.046416	178.6
[M]+	390.07120142	182.1
[M]-	390.07229858	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.079026

178.8

[M+Na]+

413.060968

184.2

[M-H]-

389.064474

181.2

[M+NH4]+

408.105573

187.1

[M+K]+

429.034908

183.5

[M+H-H2O]+

373.069010

173.7

[M+HCOO]-

435.069951

185.5

[M+CH3COO]-

449.085601

210.2

[M+Na-2H]-

411.046416

178.6

[M]+

390.07120142

182.1

[M]-

390.07229858

182.1

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

80183-07-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe