PubChemLite - Nigracin (C20H22O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)CO)O)O)O

InChI

InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1

InChIKey

FLROYCKIIJCTDY-BFMVXSJESA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate

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]+	407.13365	191.0
[M+Na]+	429.11559	194.9
[M-H]-	405.11909	194.8
[M+NH4]+	424.16019	196.4
[M+K]+	445.08953	193.6
[M+H-H2O]+	389.12363	182.1
[M+HCOO]-	451.12457	202.5
[M+CH3COO]-	465.14022	213.6
[M+Na-2H]-	427.10104	189.5
[M]+	406.12582	190.9
[M]-	406.12692	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.13365

191.0

[M+Na]+

429.11559

194.9

[M-H]-

405.11909

194.8

[M+NH4]+

424.16019

196.4

[M+K]+

445.08953

193.6

[M+H-H2O]+

389.12363

182.1

[M+HCOO]-

451.12457

202.5

[M+CH3COO]-

465.14022

213.6

[M+Na-2H]-

427.10104

189.5

[M]+

406.12582

190.9

[M]-

406.12692

190.9

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

Nigracin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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