PubChemLite - Isochesnatin (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(=C3)OC4=C(C(=C(C=C4C(=O)O)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)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)

InChIKey

FQQGWAGNNCHGAN-UHFFFAOYSA-N

Compound name

2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic 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	232.8
[M+Na]+	661.10116	237.7
[M-H]-	637.10466	231.5
[M+NH4]+	656.14576	234.8
[M+K]+	677.07510	230.6
[M+H-H2O]+	621.10920	220.8
[M+HCOO]-	683.11014	236.8
[M+CH3COO]-	697.12579	240.8
[M+Na-2H]-	659.08661	255.9
[M]+	638.11139	243.8
[M]-	638.11249	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.11922

232.8

[M+Na]+

661.10116

237.7

[M-H]-

637.10466

231.5

[M+NH4]+

656.14576

234.8

[M+K]+

677.07510

230.6

[M+H-H2O]+

621.10920

220.8

[M+HCOO]-

683.11014

236.8

[M+CH3COO]-

697.12579

240.8

[M+Na-2H]-

659.08661

255.9

[M]+

638.11139

243.8

[M]-

638.11249

243.8

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

Isochesnatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe