PubChemLite - Chembl491356 (C21H20N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C3C4=C(C=CN3)C=CN=C24)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C21H20N2O6/c24-9-13-17(25)18(26)19(27)21(28-13)29-20-12-4-2-1-3-11(12)15-14-10(5-7-22-15)6-8-23-16(14)20/h1-8,13,17-19,21,23-27H,9H2/t13-,17-,18+,19-,21+/m1/s1

InChIKey

FUADXHDEKVHXKW-FFYOZGDPSA-N

Compound name

(2S,3R,4S,5S,6R)-2-(10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-8-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	397.13942	191.6
[M+Na]+	419.12136	198.7
[M-H]-	395.12486	192.1
[M+NH4]+	414.16596	198.4
[M+K]+	435.09530	193.8
[M+H-H2O]+	379.12940	181.5
[M+HCOO]-	441.13034	197.7
[M+CH3COO]-	455.14599	198.2
[M+Na-2H]-	417.10681	196.4
[M]+	396.13159	191.1
[M]-	396.13269	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.13942

191.6

[M+Na]+

419.12136

198.7

[M-H]-

395.12486

192.1

[M+NH4]+

414.16596

198.4

[M+K]+

435.09530

193.8

[M+H-H2O]+

379.12940

181.5

[M+HCOO]-

441.13034

197.7

[M+CH3COO]-

455.14599

198.2

[M+Na-2H]-

417.10681

196.4

[M]+

396.13159

191.1

[M]-

396.13269

191.1

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

Chembl491356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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