PubChemLite - Schembl10884755 (C17H16N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=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/C17H16N6O5/c18-13-10-14(20-6-19-13)23(7-21-10)16-11(24)9(12(28-16)17(26)27)22-15(25)8-4-2-1-3-5-8/h1-7,9,11-12,16,24H,(H,22,25)(H,26,27)(H2,18,19,20)/t9-,11+,12-,16+/m0/s1

InChIKey

NEYWPEJRBQPQNR-HMECCHRJSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-benzamido-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]+	385.12551	183.8
[M+Na]+	407.10745	191.1
[M-H]-	383.11095	189.3
[M+NH4]+	402.15205	190.7
[M+K]+	423.08139	188.0
[M+H-H2O]+	367.11549	174.5
[M+HCOO]-	429.11643	199.9
[M+CH3COO]-	443.13208	192.6
[M+Na-2H]-	405.09290	184.0
[M]+	384.11768	183.8
[M]-	384.11878	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.12551

183.8

[M+Na]+

407.10745

191.1

[M-H]-

383.11095

189.3

[M+NH4]+

402.15205

190.7

[M+K]+

423.08139

188.0

[M+H-H2O]+

367.11549

174.5

[M+HCOO]-

429.11643

199.9

[M+CH3COO]-

443.13208

192.6

[M+Na-2H]-

405.09290

184.0

[M]+

384.11768

183.8

[M]-

384.11878

183.8

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

Schembl10884755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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