3,3'-di-o-galloylprodelphinidin b5 (C44H34O22)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

InChI

InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2

InChIKey

LXQFRGHXODSYNA-UHFFFAOYSA-N

Compound name

[6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-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]+	915.161476	280.2
[M+Na]+	937.143418	289.6
[M-H]-	913.146924	283.7
[M+NH4]+	932.188023	285.3
[M+K]+	953.117358	280.8
[M+H-H2O]+	897.151460	271.8
[M+HCOO]-	959.152401	286.1
[M+CH3COO]-	973.168051	288.7
[M+Na-2H]-	935.128866	306.1
[M]+	914.15365142	304.5
[M]-	914.15474858	304.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.161476

280.2

[M+Na]+

937.143418

289.6

[M-H]-

913.146924

283.7

[M+NH4]+

932.188023

285.3

[M+K]+

953.117358

280.8

[M+H-H2O]+

897.151460

271.8

[M+HCOO]-

959.152401

286.1

[M+CH3COO]-

973.168051

288.7

[M+Na-2H]-

935.128866

306.1

[M]+

914.15365142

304.5

[M]-

914.15474858

304.5

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

3,3'-di-o-galloylprodelphinidin b5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe