PubChemLite - Chembl3527384 (C22H18O12)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C22H18O12/c23-9-3-1-8(2-4-9)10-6-30-11-5-12-18(32-7-31-12)19(13(11)14(10)24)33-22-17(27)15(25)16(26)20(34-22)21(28)29/h1-6,15-17,20,22-23,25-27H,7H2,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1

InChIKey

PFDLVUAOSRYYLT-NTKSAMNMSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-9-yl]oxy]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]+	475.08711	202.7
[M+Na]+	497.06905	208.9
[M-H]-	473.07255	211.6
[M+NH4]+	492.11365	205.0
[M+K]+	513.04299	212.1
[M+H-H2O]+	457.07709	195.5
[M+HCOO]-	519.07803	209.3
[M+CH3COO]-	533.09368	231.4
[M+Na-2H]-	495.05450	203.1
[M]+	474.07928	207.7
[M]-	474.08038	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.08711

202.7

[M+Na]+

497.06905

208.9

[M-H]-

473.07255

211.6

[M+NH4]+

492.11365

205.0

[M+K]+

513.04299

212.1

[M+H-H2O]+

457.07709

195.5

[M+HCOO]-

519.07803

209.3

[M+CH3COO]-

533.09368

231.4

[M+Na-2H]-

495.05450

203.1

[M]+

474.07928

207.7

[M]-

474.08038

207.7

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

Chembl3527384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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