PubChemLite - (2s,3r,4s,5r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol (C20H19O9)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h1-7,14,17-18,20,24-26H,8H2,(H2-,21,22,23)/p+1/t14-,17+,18-,20+/m1/s1

InChIKey

LEJPLPFWLUXHCB-GBYFWLHCSA-O

Compound name

(2S,3R,4S,5R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol

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]+	404.11018	194.1
[M+Na]+	426.09212	200.0
[M-H]-	402.09562	199.5
[M+NH4]+	421.13672	198.7
[M+K]+	442.06606	193.2
[M+H-H2O]+	386.10016	187.6
[M+HCOO]-	448.10110	202.8
[M+CH3COO]-	462.11675	206.4
[M+Na-2H]-	424.07757	198.1
[M]+	403.10235	193.0
[M]-	403.10345	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.11018

194.1

[M+Na]+

426.09212

200.0

[M-H]-

402.09562

199.5

[M+NH4]+

421.13672

198.7

[M+K]+

442.06606

193.2

[M+H-H2O]+

386.10016

187.6

[M+HCOO]-

448.10110

202.8

[M+CH3COO]-

462.11675

206.4

[M+Na-2H]-

424.07757

198.1

[M]+

403.10235

193.0

[M]-

403.10345

193.0

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

(2s,3r,4s,5r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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