Ns00117298 (C23H22O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C

InChI

InChI=1S/C23H22O10/c1-9-6-7-13-15(25)12-5-3-4-11(20(12)32-19(13)10(9)2)8-14(24)31-23-18(28)16(26)17(27)21(33-23)22(29)30/h3-7,16-18,21,23,26-28H,8H2,1-2H3,(H,29,30)/t16-,17-,18+,21-,23?/m0/s1

InChIKey

CUPVOBUYMCVRQB-GWQNJANKSA-N

Compound name

(2S,3S,4S,5R)-6-[2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetyl]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]+	459.128576	203.2
[M+Na]+	481.110518	210.6
[M-H]-	457.114024	208.7
[M+NH4]+	476.155123	208.3
[M+K]+	497.084458	211.2
[M+H-H2O]+	441.118560	194.3
[M+HCOO]-	503.119501	212.5
[M+CH3COO]-	517.135151	231.9
[M+Na-2H]-	479.095966	203.0
[M]+	458.12075142	208.8
[M]-	458.12184858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.128576

203.2

[M+Na]+

481.110518

210.6

[M-H]-

457.114024

208.7

[M+NH4]+

476.155123

208.3

[M+K]+

497.084458

211.2

[M+H-H2O]+

441.118560

194.3

[M+HCOO]-

503.119501

212.5

[M+CH3COO]-

517.135151

231.9

[M+Na-2H]-

479.095966

203.0

[M]+

458.12075142

208.8

[M]-

458.12184858

208.8

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

Ns00117298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe