PubChemLite - Schembl10886624 (C18H18N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(=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/C18H18N6O5/c19-15-12-16(21-7-20-15)24(8-22-12)17-13(26)11(14(29-17)18(27)28)23-10(25)6-9-4-2-1-3-5-9/h1-5,7-8,11,13-14,17,26H,6H2,(H,23,25)(H,27,28)(H2,19,20,21)/t11-,13+,14-,17+/m0/s1

InChIKey

VWGOXCGZOXCJBB-XZBIERFOSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[(2-phenylacetyl)amino]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]+	399.14116	188.0
[M+Na]+	421.12310	194.8
[M-H]-	397.12660	193.2
[M+NH4]+	416.16770	194.3
[M+K]+	437.09704	191.5
[M+H-H2O]+	381.13114	178.5
[M+HCOO]-	443.13208	203.7
[M+CH3COO]-	457.14773	196.3
[M+Na-2H]-	419.10855	187.7
[M]+	398.13333	188.3
[M]-	398.13443	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.14116

188.0

[M+Na]+

421.12310

194.8

[M-H]-

397.12660

193.2

[M+NH4]+

416.16770

194.3

[M+K]+

437.09704

191.5

[M+H-H2O]+

381.13114

178.5

[M+HCOO]-

443.13208

203.7

[M+CH3COO]-

457.14773

196.3

[M+Na-2H]-

419.10855

187.7

[M]+

398.13333

188.3

[M]-

398.13443

188.3

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

Schembl10886624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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