PubChemLite - Schembl10889236 (C20H21N7O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21N7O6/c21-16-13-17(23-7-22-16)27(8-24-13)19-14(29)12(15(33-19)20(31)32)26-18(30)11(25-9-28)6-10-4-2-1-3-5-10/h1-5,7-9,11-12,14-15,19,29H,6H2,(H,25,28)(H,26,30)(H,31,32)(H2,21,22,23)/t11-,12-,14+,15-,19+/m0/s1

InChIKey

BIPPOMBYCYBCKV-JDZCFQESSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]-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]+	456.16261	198.8
[M+Na]+	478.14455	203.1
[M-H]-	454.14805	204.1
[M+NH4]+	473.18915	202.1
[M+K]+	494.11849	200.9
[M+H-H2O]+	438.15259	189.0
[M+HCOO]-	500.15353	214.3
[M+CH3COO]-	514.16918	235.7
[M+Na-2H]-	476.13000	198.2
[M]+	455.15478	199.3
[M]-	455.15588	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16261

198.8

[M+Na]+

478.14455

203.1

[M-H]-

454.14805

204.1

[M+NH4]+

473.18915

202.1

[M+K]+

494.11849

200.9

[M+H-H2O]+

438.15259

189.0

[M+HCOO]-

500.15353

214.3

[M+CH3COO]-

514.16918

235.7

[M+Na-2H]-

476.13000

198.2

[M]+

455.15478

199.3

[M]-

455.15588

199.3

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

Schembl10889236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe