Isoswertisin 4'-glucoside (C28H32O15)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O

InChI

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

InChIKey

ZCDDNVDFOHBRBE-UHFFFAOYSA-N

Compound name

5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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]+	609.181406	237.1
[M+Na]+	631.163348	241.1
[M-H]-	607.166854	232.6
[M+NH4]+	626.207953	238.5
[M+K]+	647.137288	237.0
[M+H-H2O]+	591.171390	229.7
[M+HCOO]-	653.172331	240.4
[M+CH3COO]-	667.187981	244.5
[M+Na-2H]-	629.148796	260.3
[M]+	608.17358142	246.7
[M]-	608.17467858	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.181406

237.1

[M+Na]+

631.163348

241.1

[M-H]-

607.166854

232.6

[M+NH4]+

626.207953

238.5

[M+K]+

647.137288

237.0

[M+H-H2O]+

591.171390

229.7

[M+HCOO]-

653.172331

240.4

[M+CH3COO]-

667.187981

244.5

[M+Na-2H]-

629.148796

260.3

[M]+

608.17358142

246.7

[M]-

608.17467858

246.7

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

Isoswertisin 4'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe