PubChemLite - Isorhamnetin 3-o-[b-d-xylopyranosyl-(1->2)-[a-l-rhamnopyranosyl-(1->6)]-b-d-glucopyranoside] (C33H40O20)

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)OC)OC6C(C(C(CO6)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O20/c1-10-20(38)24(42)27(45)31(49-10)48-9-18-22(40)25(43)30(53-32-26(44)21(39)15(37)8-47-32)33(51-18)52-29-23(41)19-14(36)6-12(34)7-17(19)50-28(29)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3

InChIKey

LYHLDPZVLVMMLI-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)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]+	757.21858	261.2
[M+Na]+	779.20052	264.2
[M-H]-	755.20402	257.3
[M+NH4]+	774.24512	262.6
[M+K]+	795.17446	261.1
[M+H-H2O]+	739.20856	257.7
[M+HCOO]-	801.20950	264.0
[M+CH3COO]-	815.22515	267.4
[M+Na-2H]-	777.18597	286.6
[M]+	756.21075	270.0
[M]-	756.21185	270.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.21858

261.2

[M+Na]+

779.20052

264.2

[M-H]-

755.20402

257.3

[M+NH4]+

774.24512

262.6

[M+K]+

795.17446

261.1

[M+H-H2O]+

739.20856

257.7

[M+HCOO]-

801.20950

264.0

[M+CH3COO]-

815.22515

267.4

[M+Na-2H]-

777.18597

286.6

[M]+

756.21075

270.0

[M]-

756.21185

270.0

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

Isorhamnetin 3-o-[b-d-xylopyranosyl-(1->2)-[a-l-rhamnopyranosyl-(1->6)]-b-d-glucopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe