PubChemLite - 33037-46-6 (C21H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CO

InChI

InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1

InChIKey

KIZBWUUJNJEYCM-JNHRPPPUSA-N

Compound name

1-hydroxy-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-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]+	433.11293	195.3
[M+Na]+	455.09487	201.9
[M-H]-	431.09837	197.2
[M+NH4]+	450.13947	201.7
[M+K]+	471.06881	200.1
[M+H-H2O]+	415.10291	187.5
[M+HCOO]-	477.10385	202.2
[M+CH3COO]-	491.11950	223.3
[M+Na-2H]-	453.08032	194.9
[M]+	432.10510	196.1
[M]-	432.10620	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11293

195.3

[M+Na]+

455.09487

201.9

[M-H]-

431.09837

197.2

[M+NH4]+

450.13947

201.7

[M+K]+

471.06881

200.1

[M+H-H2O]+

415.10291

187.5

[M+HCOO]-

477.10385

202.2

[M+CH3COO]-

491.11950

223.3

[M+Na-2H]-

453.08032

194.9

[M]+

432.10510

196.1

[M]-

432.10620

196.1

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

33037-46-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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