PubChemLite - 2-ph-tcn (C19H20N6O4)

Structural Information

Molecular Formula

SMILES

CN1C2=NC(=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N)C5=CC=CC=C5

InChI

InChI=1S/C19H20N6O4/c1-24-17-12-10(15(20)23-24)7-25(19-14(28)13(27)11(8-26)29-19)18(12)22-16(21-17)9-5-3-2-4-6-9/h2-7,11,13-14,19,26-28H,8H2,1H3,(H2,20,23)/t11-,13-,14-,19-/m1/s1

InChIKey

LXBDERCYRQYDRL-HLFSEMCJSA-N

Compound name

(2R,3R,4S,5R)-2-(5-amino-7-methyl-10-phenyl-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	194.6
[M+Na]+	419.14382	204.6
[M-H]-	395.14732	198.0
[M+NH4]+	414.18842	201.5
[M+K]+	435.11776	199.0
[M+H-H2O]+	379.15186	185.3
[M+HCOO]-	441.15280	205.6
[M+CH3COO]-	455.16845	202.6
[M+Na-2H]-	417.12927	193.4
[M]+	396.15405	196.4
[M]-	396.15515	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16188

194.6

[M+Na]+

419.14382

204.6

[M-H]-

395.14732

198.0

[M+NH4]+

414.18842

201.5

[M+K]+

435.11776

199.0

[M+H-H2O]+

379.15186

185.3

[M+HCOO]-

441.15280

205.6

[M+CH3COO]-

455.16845

202.6

[M+Na-2H]-

417.12927

193.4

[M]+

396.15405

196.4

[M]-

396.15515

196.4

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

2-ph-tcn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe