PubChemLite - Schembl20801873 (C33H40O21)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3

InChIKey

MNMUPTOJETVJCW-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one

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]+	773.21352	260.8
[M+Na]+	795.19546	264.0
[M-H]-	771.19896	257.2
[M+NH4]+	790.24006	262.4
[M+K]+	811.16940	261.6
[M+H-H2O]+	755.20350	258.2
[M+HCOO]-	817.20444	263.7
[M+CH3COO]-	831.22009	267.1
[M+Na-2H]-	793.18091	286.9
[M]+	772.20569	269.2
[M]-	772.20679	269.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.21352

260.8

[M+Na]+

795.19546

264.0

[M-H]-

771.19896

257.2

[M+NH4]+

790.24006

262.4

[M+K]+

811.16940

261.6

[M+H-H2O]+

755.20350

258.2

[M+HCOO]-

817.20444

263.7

[M+CH3COO]-

831.22009

267.1

[M+Na-2H]-

793.18091

286.9

[M]+

772.20569

269.2

[M]-

772.20679

269.2

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

Schembl20801873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe