3'-galloylprodelphinidin b2 (C37H30O18)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

InChI

InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2

InChIKey

JSBXKZFDEDBAQA-UHFFFAOYSA-N

Compound name

[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 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]+	763.150476	256.4
[M+Na]+	785.132418	264.8
[M-H]-	761.135924	256.7
[M+NH4]+	780.177023	260.5
[M+K]+	801.106358	257.7
[M+H-H2O]+	745.140460	247.8
[M+HCOO]-	807.141401	261.9
[M+CH3COO]-	821.157051	265.2
[M+Na-2H]-	783.117866	281.0
[M]+	762.14265142	277.5
[M]-	762.14374858	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.150476

256.4

[M+Na]+

785.132418

264.8

[M-H]-

761.135924

256.7

[M+NH4]+

780.177023

260.5

[M+K]+

801.106358

257.7

[M+H-H2O]+

745.140460

247.8

[M+HCOO]-

807.141401

261.9

[M+CH3COO]-

821.157051

265.2

[M+Na-2H]-

783.117866

281.0

[M]+

762.14265142

277.5

[M]-

762.14374858

277.5

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

3'-galloylprodelphinidin b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe