PubChemLite - 3-(2-amino-2-phenylacetylamino)-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid (C18H19N7O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(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

InChI

InChI=1S/C18H19N7O5/c19-9(8-4-2-1-3-5-8)16(27)24-10-12(26)17(30-13(10)18(28)29)25-7-23-11-14(20)21-6-22-15(11)25/h1-7,9-10,12-13,17,26H,19H2,(H,24,27)(H,28,29)(H2,20,21,22)/t9?,10-,12+,13-,17+/m0/s1

InChIKey

QLQSYYKLVKIDPT-XATSFVFISA-N

Compound name

(2S,3S,4R,5R)-3-[(2-amino-2-phenylacetyl)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]+	414.15206	190.0
[M+Na]+	436.13400	195.5
[M-H]-	412.13750	195.2
[M+NH4]+	431.17860	195.1
[M+K]+	452.10794	193.0
[M+H-H2O]+	396.14204	180.6
[M+HCOO]-	458.14298	205.3
[M+CH3COO]-	472.15863	197.6
[M+Na-2H]-	434.11945	189.0
[M]+	413.14423	188.4
[M]-	413.14533	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.15206

190.0

[M+Na]+

436.13400

195.5

[M-H]-

412.13750

195.2

[M+NH4]+

431.17860

195.1

[M+K]+

452.10794

193.0

[M+H-H2O]+

396.14204

180.6

[M+HCOO]-

458.14298

205.3

[M+CH3COO]-

472.15863

197.6

[M+Na-2H]-

434.11945

189.0

[M]+

413.14423

188.4

[M]-

413.14533

188.4

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

3-(2-amino-2-phenylacetylamino)-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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