PubChemLite - Schembl2958166 (C27H32O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+

InChIKey

XOTWNDIAAITUKR-ORCRQEGFSA-N

Compound name

(E)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-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]+	597.18141	231.1
[M+Na]+	619.16335	234.2
[M-H]-	595.16685	226.7
[M+NH4]+	614.20795	231.9
[M+K]+	635.13729	229.7
[M+H-H2O]+	579.17139	220.2
[M+HCOO]-	641.17233	233.9
[M+CH3COO]-	655.18798	238.1
[M+Na-2H]-	617.14880	254.2
[M]+	596.17358	238.1
[M]-	596.17468	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.18141

231.1

[M+Na]+

619.16335

234.2

[M-H]-

595.16685

226.7

[M+NH4]+

614.20795

231.9

[M+K]+

635.13729

229.7

[M+H-H2O]+

579.17139

220.2

[M+HCOO]-

641.17233

233.9

[M+CH3COO]-

655.18798

238.1

[M+Na-2H]-

617.14880

254.2

[M]+

596.17358

238.1

[M]-

596.17468

238.1

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

Schembl2958166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe