PubChemLite - Schembl10887152 (C19H20FN7O5)

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)F

InChI

InChI=1S/C19H20FN7O5/c20-9-3-1-8(2-4-9)5-10(21)17(29)26-11-13(28)18(32-14(11)19(30)31)27-7-25-12-15(22)23-6-24-16(12)27/h1-4,6-7,10-11,13-14,18,28H,5,21H2,(H,26,29)(H,30,31)(H2,22,23,24)/t10?,11-,13+,14-,18+/m0/s1

InChIKey

WSARYAFUYJEXDD-KOFNTXMLSA-N

Compound name

(2S,3S,4R,5R)-3-[[2-amino-3-(4-fluorophenyl)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]+	446.15828	198.0
[M+Na]+	468.14022	203.9
[M-H]-	444.14372	202.1
[M+NH4]+	463.18482	202.1
[M+K]+	484.11416	200.8
[M+H-H2O]+	428.14826	187.9
[M+HCOO]-	490.14920	211.9
[M+CH3COO]-	504.16485	234.7
[M+Na-2H]-	466.12567	195.3
[M]+	445.15045	196.3
[M]-	445.15155	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.15828

198.0

[M+Na]+

468.14022

203.9

[M-H]-

444.14372

202.1

[M+NH4]+

463.18482

202.1

[M+K]+

484.11416

200.8

[M+H-H2O]+

428.14826

187.9

[M+HCOO]-

490.14920

211.9

[M+CH3COO]-

504.16485

234.7

[M+Na-2H]-

466.12567

195.3

[M]+

445.15045

196.3

[M]-

445.15155

196.3

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

Schembl10887152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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