PubChemLite - Rutarin (C20H24O10)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1

InChIKey

JWWFVRMFYKPZNE-VVIWCBLHSA-N

Compound name

(2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-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]+	425.14421	194.0
[M+Na]+	447.12615	200.1
[M-H]-	423.12965	198.5
[M+NH4]+	442.17075	200.6
[M+K]+	463.10009	201.2
[M+H-H2O]+	407.13419	188.8
[M+HCOO]-	469.13513	200.1
[M+CH3COO]-	483.15078	220.8
[M+Na-2H]-	445.11160	196.1
[M]+	424.13638	197.7
[M]-	424.13748	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14421

194.0

[M+Na]+

447.12615

200.1

[M-H]-

423.12965

198.5

[M+NH4]+

442.17075

200.6

[M+K]+

463.10009

201.2

[M+H-H2O]+

407.13419

188.8

[M+HCOO]-

469.13513

200.1

[M+CH3COO]-

483.15078

220.8

[M+Na-2H]-

445.11160

196.1

[M]+

424.13638

197.7

[M]-

424.13748

197.7

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

Rutarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe