PubChemLite - Naringin 6''-rhamnoside (C33H42O18)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H42O18/c1-11-22(37)25(40)28(43)31(46-11)45-10-20-24(39)27(42)30(51-32-29(44)26(41)23(38)12(2)47-32)33(50-20)48-15-7-16(35)21-17(36)9-18(49-19(21)8-15)13-3-5-14(34)6-4-13/h3-8,11-12,18,20,22-35,37-44H,9-10H2,1-2H3

InChIKey

BRDVWIOUHLWIGN-UHFFFAOYSA-N

Compound name

7-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-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]+	727.24438	257.7
[M+Na]+	749.22632	259.7
[M-H]-	725.22982	252.5
[M+NH4]+	744.27092	258.5
[M+K]+	765.20026	257.7
[M+H-H2O]+	709.23436	253.5
[M+HCOO]-	771.23530	260.0
[M+CH3COO]-	785.25095	263.5
[M+Na-2H]-	747.21177	283.4
[M]+	726.23655	264.9
[M]-	726.23765	264.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.24438

257.7

[M+Na]+

749.22632

259.7

[M-H]-

725.22982

252.5

[M+NH4]+

744.27092

258.5

[M+K]+

765.20026

257.7

[M+H-H2O]+

709.23436

253.5

[M+HCOO]-

771.23530

260.0

[M+CH3COO]-

785.25095

263.5

[M+Na-2H]-

747.21177

283.4

[M]+

726.23655

264.9

[M]-

726.23765

264.9

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

Naringin 6''-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe