PubChemLite - Schembl10885652 (C19H20N8O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N)[N+](=O)[O-]

InChI

InChI=1S/C19H20N8O7/c20-10(5-8-1-3-9(4-2-8)27(32)33)17(29)25-11-13(28)18(34-14(11)19(30)31)26-7-24-12-15(21)22-6-23-16(12)26/h1-4,6-7,10-11,13-14,18,28H,5,20H2,(H,25,29)(H,30,31)(H2,21,22,23)/t10?,11-,13+,14-,18+/m0/s1

InChIKey

UIWYMOBDOUNWMY-KOFNTXMLSA-N

Compound name

(2S,3S,4R,5R)-3-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-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]+	473.15278	197.0
[M+Na]+	495.13472	199.2
[M-H]-	471.13822	202.4
[M+NH4]+	490.17932	198.4
[M+K]+	511.10866	193.6
[M+H-H2O]+	455.14276	191.6
[M+HCOO]-	517.14370	212.5
[M+CH3COO]-	531.15935	232.5
[M+Na-2H]-	493.12017	226.9
[M]+	472.14495	193.7
[M]-	472.14605	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.15278

197.0

[M+Na]+

495.13472

199.2

[M-H]-

471.13822

202.4

[M+NH4]+

490.17932

198.4

[M+K]+

511.10866

193.6

[M+H-H2O]+

455.14276

191.6

[M+HCOO]-

517.14370

212.5

[M+CH3COO]-

531.15935

232.5

[M+Na-2H]-

493.12017

226.9

[M]+

472.14495

193.7

[M]-

472.14605

193.7

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

Schembl10885652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe