PubChemLite - 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]+	391.07903	178.8
[M+Na]+	413.06097	184.2
[M-H]-	389.06447	181.2
[M+NH4]+	408.10557	187.1
[M+K]+	429.03491	183.5
[M+H-H2O]+	373.06901	173.7
[M+HCOO]-	435.06995	185.5
[M+CH3COO]-	449.08560	210.2
[M+Na-2H]-	411.04642	178.6
[M]+	390.07120	182.1
[M]-	390.07230	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.07903

178.8

[M+Na]+

413.06097

184.2

[M-H]-

389.06447

181.2

[M+NH4]+

408.10557

187.1

[M+K]+

429.03491

183.5

[M+H-H2O]+

373.06901

173.7

[M+HCOO]-

435.06995

185.5

[M+CH3COO]-

449.08560

210.2

[M+Na-2H]-

411.04642

178.6

[M]+

390.07120

182.1

[M]-

390.07230

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

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