Natsudaidain 3-glucoside (C27H32O14)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC

InChI

InChI=1S/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3

InChIKey

MSTIUVOQDAVXIA-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	581.186476	232.5
[M+Na]+	603.168418	238.3
[M-H]-	579.171924	240.3
[M+NH4]+	598.213023	231.7
[M+K]+	619.142358	243.3
[M+H-H2O]+	563.176460	220.8
[M+HCOO]-	625.177401	242.2
[M+CH3COO]-	639.193051	257.5
[M+Na-2H]-	601.153866	229.7
[M]+	580.17865142	246.4
[M]-	580.17974858	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.186476

232.5

[M+Na]+

603.168418

238.3

[M-H]-

579.171924

240.3

[M+NH4]+

598.213023

231.7

[M+K]+

619.142358

243.3

[M+H-H2O]+

563.176460

220.8

[M+HCOO]-

625.177401

242.2

[M+CH3COO]-

639.193051

257.5

[M+Na-2H]-

601.153866

229.7

[M]+

580.17865142

246.4

[M]-

580.17974858

246.4

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

Natsudaidain 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe