PubChemLite - Chembl119626 (C14H18N6O5)

Structural Information

Molecular Formula

SMILES

C1=C2C3=C(N1[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N=CN=C3N(N=C2N)CCO

InChI

InChI=1S/C14H18N6O5/c15-11-6-3-19(14-10(24)9(23)7(4-22)25-14)12-8(6)13(17-5-16-12)20(18-11)1-2-21/h3,5,7,9-10,14,21-24H,1-2,4H2,(H2,15,18)/t7-,9-,10-,14-/m1/s1

InChIKey

OZLZSDRLODXVBS-AKAIJSEGSA-N

Compound name

(2R,3R,4S,5R)-2-[5-amino-7-(2-hydroxyethyl)-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]+	351.14116	180.8
[M+Na]+	373.12310	190.3
[M-H]-	349.12660	179.5
[M+NH4]+	368.16770	189.1
[M+K]+	389.09704	186.1
[M+H-H2O]+	333.13114	172.9
[M+HCOO]-	395.13208	191.0
[M+CH3COO]-	409.14773	188.9
[M+Na-2H]-	371.10855	180.8
[M]+	350.13333	182.7
[M]-	350.13443	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.14116

180.8

[M+Na]+

373.12310

190.3

[M-H]-

349.12660

179.5

[M+NH4]+

368.16770

189.1

[M+K]+

389.09704

186.1

[M+H-H2O]+

333.13114

172.9

[M+HCOO]-

395.13208

191.0

[M+CH3COO]-

409.14773

188.9

[M+Na-2H]-

371.10855

180.8

[M]+

350.13333

182.7

[M]-

350.13443

182.7

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

Chembl119626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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