PubChemLite - 2'-(4-hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] (C33H42O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)OC(=O)CC(C)CO)C(=O)C)OC(=O)CC4=CC=C(C=C4)O)CO)O)O)O)O)O

InChI

InChI=1S/C33H42O17/c1-14(12-34)8-23(38)47-20-10-19(11-21(25(20)15(2)36)48-24(39)9-17-4-6-18(37)7-5-17)46-33-31(29(43)27(41)22(13-35)49-33)50-32-30(44)28(42)26(40)16(3)45-32/h4-7,10-11,14,16,22,26-35,37,40-44H,8-9,12-13H2,1-3H3

InChIKey

RODXFUFBAAPLPY-UHFFFAOYSA-N

Compound name

[2-acetyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-[2-(4-hydroxyphenyl)acetyl]oxyphenyl] 4-hydroxy-3-methylbutanoate

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]+	711.24948	255.2
[M+Na]+	733.23142	257.4
[M-H]-	709.23492	254.2
[M+NH4]+	728.27602	256.5
[M+K]+	749.20536	250.1
[M+H-H2O]+	693.23946	243.2
[M+HCOO]-	755.24040	258.0
[M+CH3COO]-	769.25605	261.6
[M+Na-2H]-	731.21687	280.3
[M]+	710.24165	267.5
[M]-	710.24275	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.24948

255.2

[M+Na]+

733.23142

257.4

[M-H]-

709.23492

254.2

[M+NH4]+

728.27602

256.5

[M+K]+

749.20536

250.1

[M+H-H2O]+

693.23946

243.2

[M+HCOO]-

755.24040

258.0

[M+CH3COO]-

769.25605

261.6

[M+Na-2H]-

731.21687

280.3

[M]+

710.24165

267.5

[M]-

710.24275

267.5

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

2'-(4-hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe