PubChemLite - Diffutin (C23H28O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC

InChI

InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1

InChIKey

ZNWIOJJMPZWSQO-YRDUZITASA-N

Compound name

(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-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]+	465.17552	208.0
[M+Na]+	487.15746	212.1
[M-H]-	463.16096	213.3
[M+NH4]+	482.20206	211.1
[M+K]+	503.13140	212.6
[M+H-H2O]+	447.16550	198.4
[M+HCOO]-	509.16644	214.8
[M+CH3COO]-	523.18209	229.4
[M+Na-2H]-	485.14291	206.3
[M]+	464.16769	209.9
[M]-	464.16879	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.17552

208.0

[M+Na]+

487.15746

212.1

[M-H]-

463.16096

213.3

[M+NH4]+

482.20206

211.1

[M+K]+

503.13140

212.6

[M+H-H2O]+

447.16550

198.4

[M+HCOO]-

509.16644

214.8

[M+CH3COO]-

523.18209

229.4

[M+Na-2H]-

485.14291

206.3

[M]+

464.16769

209.9

[M]-

464.16879

209.9

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

Diffutin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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