PubChemLite - Chembl334181 (C19H20N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C3=NC=NC4=C3C(=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)C(=N2)N

InChI

InChI=1S/C19H20N6O4/c20-16-11-7-24(19-15(28)14(27)12(8-26)29-19)17-13(11)18(22-9-21-17)25(23-16)6-10-4-2-1-3-5-10/h1-5,7,9,12,14-15,19,26-28H,6,8H2,(H2,20,23)/t12-,14-,15-,19-/m1/s1

InChIKey

QIWQZCFHUJNFDP-QEPJRFBGSA-N

Compound name

(2R,3R,4S,5R)-2-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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]+	397.16188	192.0
[M+Na]+	419.14382	201.2
[M-H]-	395.14732	195.1
[M+NH4]+	414.18842	198.6
[M+K]+	435.11776	195.6
[M+H-H2O]+	379.15186	182.4
[M+HCOO]-	441.15280	203.1
[M+CH3COO]-	455.16845	199.8
[M+Na-2H]-	417.12927	191.8
[M]+	396.15405	193.4
[M]-	396.15515	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16188

192.0

[M+Na]+

419.14382

201.2

[M-H]-

395.14732

195.1

[M+NH4]+

414.18842

198.6

[M+K]+

435.11776

195.6

[M+H-H2O]+

379.15186

182.4

[M+HCOO]-

441.15280

203.1

[M+CH3COO]-

455.16845

199.8

[M+Na-2H]-

417.12927

191.8

[M]+

396.15405

193.4

[M]-

396.15515

193.4

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

Chembl334181

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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