Ns00117550 (C23H20O11)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OC(=C(C2=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H20O11/c1-9-2-4-12-11(6-9)15(24)20(19(32-12)10-3-5-13-14(7-10)31-8-30-13)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h2-7,16-18,21,23,25-27H,8H2,1H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1

InChIKey

NKDPDGKGOPGXMS-GWQNJANKSA-N

Compound name

(2S,3S,4S,5R)-6-[2-(1,3-benzodioxol-5-yl)-6-methyl-4-oxochromen-3-yl]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]+	473.107836	205.5
[M+Na]+	495.089778	212.3
[M-H]-	471.093284	215.6
[M+NH4]+	490.134383	208.8
[M+K]+	511.063718	214.9
[M+H-H2O]+	455.097820	198.2
[M+HCOO]-	517.098761	213.2
[M+CH3COO]-	531.114411	233.1
[M+Na-2H]-	493.075226	205.3
[M]+	472.10001142	211.0
[M]-	472.10110858	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.107836

205.5

[M+Na]+

495.089778

212.3

[M-H]-

471.093284

215.6

[M+NH4]+

490.134383

208.8

[M+K]+

511.063718

214.9

[M+H-H2O]+

455.097820

198.2

[M+HCOO]-

517.098761

213.2

[M+CH3COO]-

531.114411

233.1

[M+Na-2H]-

493.075226

205.3

[M]+

472.10001142

211.0

[M]-

472.10110858

211.0

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

Ns00117550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe