PubChemLite - Homoflavoyadorinin-b (C28H32O15)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)OC)O

InChI

InChI=1S/C28H32O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-8,20,22-27,29-31,33-36H,9-11H2,1-2H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1

InChIKey

HXGMFRZFNQCALH-HMZWGCPASA-N

Compound name

2-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxychromen-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]+	609.18141	236.9
[M+Na]+	631.16335	241.4
[M-H]-	607.16685	234.2
[M+NH4]+	626.20795	238.7
[M+K]+	647.13729	239.1
[M+H-H2O]+	591.17139	228.5
[M+HCOO]-	653.17233	240.6
[M+CH3COO]-	667.18798	244.6
[M+Na-2H]-	629.14880	255.7
[M]+	608.17358	245.1
[M]-	608.17468	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

236.9

[M+Na]+

631.16335

241.4

[M-H]-

607.16685

234.2

[M+NH4]+

626.20795

238.7

[M+K]+

647.13729

239.1

[M+H-H2O]+

591.17139

228.5

[M+HCOO]-

653.17233

240.6

[M+CH3COO]-

667.18798

244.6

[M+Na-2H]-

629.14880

255.7

[M]+

608.17358

245.1

[M]-

608.17468

245.1

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

Homoflavoyadorinin-b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe