PubChemLite - 2,3-dehydrosilychristin (C25H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O

InChI

InChI=1S/C25H20O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,23,26-30,32H,9H2,1H3/t14-,23+/m1/s1

InChIKey

SFNRHEPTJDJBPD-FATZIPQQSA-N

Compound name

3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one

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]+	481.11293	210.3
[M+Na]+	503.09487	219.2
[M-H]-	479.09837	217.9
[M+NH4]+	498.13947	215.3
[M+K]+	519.06881	218.2
[M+H-H2O]+	463.10291	202.4
[M+HCOO]-	525.10385	220.8
[M+CH3COO]-	539.11950	218.3
[M+Na-2H]-	501.08032	209.5
[M]+	480.10510	216.4
[M]-	480.10620	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.11293

210.3

[M+Na]+

503.09487

219.2

[M-H]-

479.09837

217.9

[M+NH4]+

498.13947

215.3

[M+K]+

519.06881

218.2

[M+H-H2O]+

463.10291

202.4

[M+HCOO]-

525.10385

220.8

[M+CH3COO]-

539.11950

218.3

[M+Na-2H]-

501.08032

209.5

[M]+

480.10510

216.4

[M]-

480.10620

216.4

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

2,3-dehydrosilychristin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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