PubChemLite - Isochestanin (C40H42O26)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C40H42O26/c41-8-23-26(51)28(53)31(56)39(62-23)65-35-17(44)1-12(2-18(35)45)10-60-37(58)14-5-21(48)34(22(49)6-14)64-33-15(7-16(43)25(50)30(33)55)38(59)61-11-13-3-19(46)36(20(47)4-13)66-40-32(57)29(54)27(52)24(9-42)63-40/h1-7,23-24,26-29,31-32,39-57H,8-11H2

InChIKey

UJJJMPAJSVUXAT-UHFFFAOYSA-N

Compound name

[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[4-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

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]+	939.20368	284.6
[M+Na]+	961.18562	287.2
[M+NH4]+	956.23022	287.3
[M+K]+	977.15956	291.3
[M-H]-	937.18912	282.3
[M+Na-2H]-	959.17107	309.8
[M]+	938.19585	286.0
[M]-	938.19695	286.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.20368

284.6

[M+Na]+

961.18562

287.2

[M+NH4]+

956.23022

287.3

[M+K]+

977.15956

291.3

[M-H]-

937.18912

282.3

[M+Na-2H]-

959.17107

309.8

[M]+

938.19585

286.0

[M]-

938.19695

286.0

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

Isochestanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe