PubChemLite - Schembl2980654 (C28H32O15)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3

InChIKey

VGGSULWDCMWZPO-UHFFFAOYSA-N

Compound name

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-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	237.1
[M+Na]+	631.16335	241.1
[M-H]-	607.16685	232.6
[M+NH4]+	626.20795	238.5
[M+K]+	647.13729	237.0
[M+H-H2O]+	591.17139	229.7
[M+HCOO]-	653.17233	240.4
[M+CH3COO]-	667.18798	244.5
[M+Na-2H]-	629.14880	260.3
[M]+	608.17358	246.7
[M]-	608.17468	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

237.1

[M+Na]+

631.16335

241.1

[M-H]-

607.16685

232.6

[M+NH4]+

626.20795

238.5

[M+K]+

647.13729

237.0

[M+H-H2O]+

591.17139

229.7

[M+HCOO]-

653.17233

240.4

[M+CH3COO]-

667.18798

244.5

[M+Na-2H]-

629.14880

260.3

[M]+

608.17358

246.7

[M]-

608.17468

246.7

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

Schembl2980654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe