PubChemLite - Frangulin b (C20H18O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O

InChI

InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1

InChIKey

AEQMIFRODRFTJF-SLFFLAALSA-N

Compound name

3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione

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]+	403.10238	187.2
[M+Na]+	425.08432	196.3
[M-H]-	401.08782	191.2
[M+NH4]+	420.12892	199.7
[M+K]+	441.05826	193.8
[M+H-H2O]+	385.09236	182.0
[M+HCOO]-	447.09330	198.2
[M+CH3COO]-	461.10895	216.3
[M+Na-2H]-	423.06977	188.2
[M]+	402.09455	190.2
[M]-	402.09565	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.10238

187.2

[M+Na]+

425.08432

196.3

[M-H]-

401.08782

191.2

[M+NH4]+

420.12892

199.7

[M+K]+

441.05826

193.8

[M+H-H2O]+

385.09236

182.0

[M+HCOO]-

447.09330

198.2

[M+CH3COO]-

461.10895

216.3

[M+Na-2H]-

423.06977

188.2

[M]+

402.09455

190.2

[M]-

402.09565

190.2

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

Frangulin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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