Kaempferol 3-(2g-glucosylgentiobioside) (C33H40O21)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

InChI

InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-9-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(8-35)51-32)33(52-17)53-29-22(42)18-13(38)5-12(37)6-14(18)49-28(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2

InChIKey

TUHDCQMVEFSHOS-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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]+	773.213516	260.6
[M+Na]+	795.195458	263.5
[M-H]-	771.198964	256.7
[M+NH4]+	790.240063	262.0
[M+K]+	811.169398	261.5
[M+H-H2O]+	755.203500	257.6
[M+HCOO]-	817.204441	263.4
[M+CH3COO]-	831.220091	266.8
[M+Na-2H]-	793.180906	286.2
[M]+	772.20569142	268.5
[M]-	772.20678858	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.213516

260.6

[M+Na]+

795.195458

263.5

[M-H]-

771.198964

256.7

[M+NH4]+

790.240063

262.0

[M+K]+

811.169398

261.5

[M+H-H2O]+

755.203500

257.6

[M+HCOO]-

817.204441

263.4

[M+CH3COO]-

831.220091

266.8

[M+Na-2H]-

793.180906

286.2

[M]+

772.20569142

268.5

[M]-

772.20678858

268.5

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

Kaempferol 3-(2g-glucosylgentiobioside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe