PubChemLite - 1,2,2'-trisinapoylgentiobioside (C45H52O23)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)CO)O)O

InChI

InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+

InChIKey

HVHNDGOZMSAQDC-SRDSWEMOSA-N

Compound name

[2-[[3,4-dihydroxy-5,6-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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]+	961.29718	295.6
[M+Na]+	983.27912	298.8
[M-H]-	959.28262	297.1
[M+NH4]+	978.32372	297.4
[M+K]+	999.25306	287.8
[M+H-H2O]+	943.28716	284.9
[M+HCOO]-	1005.2881	298.0
[M+CH3COO]-	1019.3038	300.7
[M+Na-2H]-	981.26457	320.9
[M]+	960.28935	307.1
[M]-	960.29045	307.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.29718

295.6

[M+Na]+

983.27912

298.8

[M-H]-

959.28262

297.1

[M+NH4]+

978.32372

297.4

[M+K]+

999.25306

287.8

[M+H-H2O]+

943.28716

284.9

[M+HCOO]-

1005.2881

298.0

[M+CH3COO]-

1019.3038

300.7

[M+Na-2H]-

981.26457

320.9

[M]+

960.28935

307.1

[M]-

960.29045

307.1

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

1,2,2'-trisinapoylgentiobioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe