Ns00117586 (C23H22O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1OC3=C(C=CC=C3C2=O)CC(=O)O)COC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C23H22O11/c1-9-11(8-32-23-18(29)16(27)17(28)21(34-23)22(30)31)5-6-13-15(26)12-4-2-3-10(7-14(24)25)20(12)33-19(9)13/h2-6,16-18,21,23,27-29H,7-8H2,1H3,(H,24,25)(H,30,31)/t16-,17-,18+,21-,23?/m0/s1

InChIKey

OQSVSSLJNHMAPI-GWQNJANKSA-N

Compound name

(2S,3S,4S,5R)-6-[[5-(carboxymethyl)-4-methyl-9-oxoxanthen-3-yl]methoxy]-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]+	475.123476	205.1
[M+Na]+	497.105418	211.5
[M-H]-	473.108924	209.2
[M+NH4]+	492.150023	208.6
[M+K]+	513.079358	212.4
[M+H-H2O]+	457.113460	196.2
[M+HCOO]-	519.114401	213.0
[M+CH3COO]-	533.130051	233.4
[M+Na-2H]-	495.090866	204.9
[M]+	474.11565142	210.6
[M]-	474.11674858	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.123476

205.1

[M+Na]+

497.105418

211.5

[M-H]-

473.108924

209.2

[M+NH4]+

492.150023

208.6

[M+K]+

513.079358

212.4

[M+H-H2O]+

457.113460

196.2

[M+HCOO]-

519.114401

213.0

[M+CH3COO]-

533.130051

233.4

[M+Na-2H]-

495.090866

204.9

[M]+

474.11565142

210.6

[M]-

474.11674858

210.6

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

Ns00117586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe