PubChemLite - Schembl10886131 (C19H20N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCC(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O

InChI

InChI=1S/C19H20N6O5/c20-16-13-17(22-8-21-16)25(9-23-13)18-14(27)12(15(30-18)19(28)29)24-11(26)7-6-10-4-2-1-3-5-10/h1-5,8-9,12,14-15,18,27H,6-7H2,(H,24,26)(H,28,29)(H2,20,21,22)/t12-,14+,15-,18+/m0/s1

InChIKey

KSZGDYZQPMSLPC-WLLUSJSYSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(3-phenylpropanoylamino)oxolane-2-carboxylic acid

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]+	413.15678	192.1
[M+Na]+	435.13872	198.4
[M-H]-	411.14222	197.2
[M+NH4]+	430.18332	197.9
[M+K]+	451.11266	195.0
[M+H-H2O]+	395.14676	182.5
[M+HCOO]-	457.14770	207.5
[M+CH3COO]-	471.16335	200.0
[M+Na-2H]-	433.12417	191.4
[M]+	412.14895	192.7
[M]-	412.15005	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15678

192.1

[M+Na]+

435.13872

198.4

[M-H]-

411.14222

197.2

[M+NH4]+

430.18332

197.9

[M+K]+

451.11266

195.0

[M+H-H2O]+

395.14676

182.5

[M+HCOO]-

457.14770

207.5

[M+CH3COO]-

471.16335

200.0

[M+Na-2H]-

433.12417

191.4

[M]+

412.14895

192.7

[M]-

412.15005

192.7

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

Schembl10886131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe