Schembl24995105 (C43H48O24)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O

InChI

InChI=1S/C43H48O24/c1-60-23-9-16(4-6-18(23)48)22-10-20(50)29-24(61-22)11-21(51)30(34(29)56)38-41(65-28(52)7-3-15-2-5-17(47)19(49)8-15)39(33(55)27(14-46)62-38)66-43-40(36(58)32(54)26(13-45)64-43)67-42-37(59)35(57)31(53)25(12-44)63-42/h2-11,25-27,31-33,35-49,51,53-59H,12-14H2,1H3/b7-3+

InChIKey

RUOOWOZSSMOGHQ-XVNBXDOJSA-N

Compound name

[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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]+	949.260816	290.2
[M+Na]+	971.242758	294.7
[M-H]-	947.246264	290.1
[M+NH4]+	966.287363	292.9
[M+K]+	987.216698	289.6
[M+H-H2O]+	931.250800	286.8
[M+HCOO]-	993.251741	293.5
[M+CH3COO]-	1007.267391	296.1
[M+Na-2H]-	969.228206	317.5
[M]+	948.25299142	303.3
[M]-	948.25408858	303.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

949.260816

290.2

[M+Na]+

971.242758

294.7

[M-H]-

947.246264

290.1

[M+NH4]+

966.287363

292.9

[M+K]+

987.216698

289.6

[M+H-H2O]+

931.250800

286.8

[M+HCOO]-

993.251741

293.5

[M+CH3COO]-

1007.267391

296.1

[M+Na-2H]-

969.228206

317.5

[M]+

948.25299142

303.3

[M]-

948.25408858

303.3

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

Schembl24995105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe