PubChemLite - Chesnatin (C27H26O18)

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(=C3OC4=CC(=CC(=C4O)O)C(=O)O)O)O)O

InChI

InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)10-5-12(30)18(34)21(37)23(10)43-15-4-9(25(39)40)3-11(29)17(15)33/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)

InChIKey

XNGJTVXWNURNOS-UHFFFAOYSA-N

Compound name

3-[6-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

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]+	639.11922	233.4
[M+Na]+	661.10116	235.7
[M+NH4]+	656.14576	234.9
[M+K]+	677.07510	239.1
[M-H]-	637.10466	228.6
[M+Na-2H]-	659.08661	254.2
[M]+	638.11139	232.9
[M]-	638.11249	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.11922

233.4

[M+Na]+

661.10116

235.7

[M+NH4]+

656.14576

234.9

[M+K]+

677.07510

239.1

[M-H]-

637.10466

228.6

[M+Na-2H]-

659.08661

254.2

[M]+

638.11139

232.9

[M]-

638.11249

232.9

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

Chesnatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe