PubChemLite - 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]+	475.12348	205.1
[M+Na]+	497.10542	211.5
[M-H]-	473.10892	209.2
[M+NH4]+	492.15002	208.6
[M+K]+	513.07936	212.4
[M+H-H2O]+	457.11346	196.2
[M+HCOO]-	519.11440	213.0
[M+CH3COO]-	533.13005	233.4
[M+Na-2H]-	495.09087	204.9
[M]+	474.11565	210.6
[M]-	474.11675	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12348

205.1

[M+Na]+

497.10542

211.5

[M-H]-

473.10892

209.2

[M+NH4]+

492.15002

208.6

[M+K]+

513.07936

212.4

[M+H-H2O]+

457.11346

196.2

[M+HCOO]-

519.11440

213.0

[M+CH3COO]-

533.13005

233.4

[M+Na-2H]-

495.09087

204.9

[M]+

474.11565

210.6

[M]-

474.11675

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