PubChemLite - Silychristin (C25H22O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O

InChI

InChI=1S/C25H22O10/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/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1

InChIKey

BMLIIPOXVWESJG-LMBCONBSSA-N

Compound name

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-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]+	483.12858	210.7
[M+Na]+	505.11052	217.9
[M-H]-	481.11402	217.5
[M+NH4]+	500.15512	215.5
[M+K]+	521.08446	216.9
[M+H-H2O]+	465.11856	203.2
[M+HCOO]-	527.11950	218.4
[M+CH3COO]-	541.13515	233.3
[M+Na-2H]-	503.09597	208.5
[M]+	482.12075	214.2
[M]-	482.12185	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.12858

210.7

[M+Na]+

505.11052

217.9

[M-H]-

481.11402

217.5

[M+NH4]+

500.15512

215.5

[M+K]+

521.08446

216.9

[M+H-H2O]+

465.11856

203.2

[M+HCOO]-

527.11950

218.4

[M+CH3COO]-

541.13515

233.3

[M+Na-2H]-

503.09597

208.5

[M]+

482.12075

214.2

[M]-

482.12185

214.2

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

Silychristin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe