PubChemLite - Schembl7100063 (C21H18O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21?/m0/s1

InChIKey

MBWOCQLTCWTIJE-MBIBTLSJSA-N

Compound name

(2S,3S,4S,5R)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-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]+	495.07692	212.7
[M+Na]+	517.05886	217.0
[M-H]-	493.06236	209.1
[M+NH4]+	512.10346	214.4
[M+K]+	533.03280	212.2
[M+H-H2O]+	477.06690	203.2
[M+HCOO]-	539.06784	216.8
[M+CH3COO]-	553.08349	233.6
[M+Na-2H]-	515.04431	234.4
[M]+	494.06909	223.1
[M]-	494.07019	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.07692

212.7

[M+Na]+

517.05886

217.0

[M-H]-

493.06236

209.1

[M+NH4]+

512.10346

214.4

[M+K]+

533.03280

212.2

[M+H-H2O]+

477.06690

203.2

[M+HCOO]-

539.06784

216.8

[M+CH3COO]-

553.08349

233.6

[M+Na-2H]-

515.04431

234.4

[M]+

494.06909

223.1

[M]-

494.07019

223.1

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

Schembl7100063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe