PubChemLite - 2'-deoxytriciribine (C13H16N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H16N6O3/c1-18-12-10-6(11(14)17-18)3-19(13(10)16-5-15-12)9-2-7(21)8(4-20)22-9/h3,5,7-9,20-21H,2,4H2,1H3,(H2,14,17)/t7-,8+,9+/m0/s1

InChIKey

FYZGMDXHIUQQBK-DJLDLDEBSA-N

Compound name

(2R,3S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2-(hydroxymethyl)oxolan-3-ol

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]+	305.13568	170.7
[M+Na]+	327.11762	181.5
[M-H]-	303.12112	171.7
[M+NH4]+	322.16222	182.3
[M+K]+	343.09156	177.4
[M+H-H2O]+	287.12566	162.3
[M+HCOO]-	349.12660	184.1
[M+CH3COO]-	363.14225	180.7
[M+Na-2H]-	325.10307	172.1
[M]+	304.12785	172.6
[M]-	304.12895	172.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.13568

170.7

[M+Na]+

327.11762

181.5

[M-H]-

303.12112

171.7

[M+NH4]+

322.16222

182.3

[M+K]+

343.09156

177.4

[M+H-H2O]+

287.12566

162.3

[M+HCOO]-

349.12660

184.1

[M+CH3COO]-

363.14225

180.7

[M+Na-2H]-

325.10307

172.1

[M]+

304.12785

172.6

[M]-

304.12895

172.6

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

2'-deoxytriciribine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe