Ns00117764 (C19H20O9)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C19H20O9/c1-8(9-2-3-11-7-12(20)5-4-10(11)6-9)18(26)28-19-15(23)13(21)14(22)16(27-19)17(24)25/h2-8,13-16,19-23H,1H3,(H,24,25)/t8-,13-,14-,15+,16-,19?/m0/s1

InChIKey

WKYUVCYFVJKWHF-JSKICXPDSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2S)-2-(6-hydroxynaphthalen-2-yl)propanoyl]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]+	393.117996	185.3
[M+Na]+	415.099938	189.4
[M-H]-	391.103444	186.8
[M+NH4]+	410.144543	192.4
[M+K]+	431.073878	189.0
[M+H-H2O]+	375.107980	178.1
[M+HCOO]-	437.108921	193.6
[M+CH3COO]-	451.124571	214.0
[M+Na-2H]-	413.085386	183.1
[M]+	392.11017142	184.5
[M]-	392.11126858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.117996

185.3

[M+Na]+

415.099938

189.4

[M-H]-

391.103444

186.8

[M+NH4]+

410.144543

192.4

[M+K]+

431.073878

189.0

[M+H-H2O]+

375.107980

178.1

[M+HCOO]-

437.108921

193.6

[M+CH3COO]-

451.124571

214.0

[M+Na-2H]-

413.085386

183.1

[M]+

392.11017142

184.5

[M]-

392.11126858

184.5

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

Ns00117764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe