PubChemLite - Kuwanon m (C50H48O12)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(C(OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=C(C=C(C=C5)O)O)CC=C(C)C)C6=C(C=C(C7=C6OC(=C(C7=O)CC=C(C)C)C8=C(C=C(C=C8)O)O)O)O)C(C1)(C)C

InChI

InChI=1S/C50H48O12/c1-22(2)8-12-29-43(58)39-34(55)19-35(56)41(48(39)62-46(29)28-15-11-26(52)18-33(28)54)49-42-31(16-24(5)21-50(42,6)7)38-37(60-49)20-36(57)40-44(59)30(13-9-23(3)4)45(61-47(38)40)27-14-10-25(51)17-32(27)53/h8-11,14-20,31,42,49,51-57H,12-13,21H2,1-7H3

InChIKey

YWQPZNOGOSHEGB-UHFFFAOYSA-N

Compound name

2-(2,4-dihydroxyphenyl)-8-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-enyl)-8,8a,10,12a-tetrahydroisochromeno[3,4-h]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]+	841.32188	273.8
[M+Na]+	863.30382	284.3
[M-H]-	839.30732	276.9
[M+NH4]+	858.34842	279.6
[M+K]+	879.27776	271.9
[M+H-H2O]+	823.31186	266.4
[M+HCOO]-	885.31280	280.7
[M+CH3COO]-	899.32845	283.6
[M+Na-2H]-	861.28927	300.2
[M]+	840.31405	307.3
[M]-	840.31515	307.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.32188

273.8

[M+Na]+

863.30382

284.3

[M-H]-

839.30732

276.9

[M+NH4]+

858.34842

279.6

[M+K]+

879.27776

271.9

[M+H-H2O]+

823.31186

266.4

[M+HCOO]-

885.31280

280.7

[M+CH3COO]-

899.32845

283.6

[M+Na-2H]-

861.28927

300.2

[M]+

840.31405

307.3

[M]-

840.31515

307.3

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

Kuwanon m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe