PubChemLite - Chembl3526805 (C23H20O12)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C23H20O12/c1-30-20-14-12(6-13-19(20)33-8-32-13)31-7-11(15(14)24)9-2-4-10(5-3-9)34-23-18(27)16(25)17(26)21(35-23)22(28)29/h2-7,16-18,21,23,25-27H,8H2,1H3,(H,28,29)/t16-,17-,18+,21-,23+/m0/s1

InChIKey

FESPZFPAJCTMLG-USFRMQJTSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(9-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl)phenoxy]oxane-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]+	489.10278	206.7
[M+Na]+	511.08472	212.9
[M-H]-	487.08822	216.7
[M+NH4]+	506.12932	209.1
[M+K]+	527.05866	216.6
[M+H-H2O]+	471.09276	199.2
[M+HCOO]-	533.09370	214.4
[M+CH3COO]-	547.10935	235.7
[M+Na-2H]-	509.07017	207.0
[M]+	488.09495	213.5
[M]-	488.09605	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.10278

206.7

[M+Na]+

511.08472

212.9

[M-H]-

487.08822

216.7

[M+NH4]+

506.12932

209.1

[M+K]+

527.05866

216.6

[M+H-H2O]+

471.09276

199.2

[M+HCOO]-

533.09370

214.4

[M+CH3COO]-

547.10935

235.7

[M+Na-2H]-

509.07017

207.0

[M]+

488.09495

213.5

[M]-

488.09605

213.5

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

Chembl3526805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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