PubChemLite - Dtxsid801341512 (C31H29O14)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)O)O

InChI

InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31?/m1/s1

InChIKey

KTFQEFWNLAUGAX-YQUABMASSA-O

Compound name

[(2R,3S,4S,5R)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

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]+	626.16298	238.4
[M+Na]+	648.14492	246.3
[M-H]-	624.14842	236.1
[M+NH4]+	643.18952	242.2
[M+K]+	664.11886	238.3
[M+H-H2O]+	608.15296	228.4
[M+HCOO]-	670.15390	244.0
[M+CH3COO]-	684.16955	249.8
[M+Na-2H]-	646.13037	262.4
[M]+	625.15515	266.0
[M]-	625.15625	266.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.16298

238.4

[M+Na]+

648.14492

246.3

[M-H]-

624.14842

236.1

[M+NH4]+

643.18952

242.2

[M+K]+

664.11886

238.3

[M+H-H2O]+

608.15296

228.4

[M+HCOO]-

670.15390

244.0

[M+CH3COO]-

684.16955

249.8

[M+Na-2H]-

646.13037

262.4

[M]+

625.15515

266.0

[M]-

625.15625

266.0

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

Dtxsid801341512

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe