PubChemLite - 2'(3')-o-n-methylanthraniloyl-adenosine-5'-diphosphate (C18H22N6O10P2)

Structural Information

Molecular Formula

SMILES

CNC1=CC=CC=C1C(=O)O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O)OP(=O)(O)O)N3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1

InChIKey

QPKUEBLEGWBRHC-BFHYXJOUSA-N

Compound name

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

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]+	545.09458	211.6
[M+Na]+	567.07652	217.5
[M-H]-	543.08002	206.6
[M+NH4]+	562.12112	212.2
[M+K]+	583.05046	213.4
[M+H-H2O]+	527.08456	195.0
[M+HCOO]-	589.08550	214.5
[M+CH3COO]-	603.10115	244.8
[M+Na-2H]-	565.06197	209.5
[M]+	544.08675	215.5
[M]-	544.08785	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.09458

211.6

[M+Na]+

567.07652

217.5

[M-H]-

543.08002

206.6

[M+NH4]+

562.12112

212.2

[M+K]+

583.05046

213.4

[M+H-H2O]+

527.08456

195.0

[M+HCOO]-

589.08550

214.5

[M+CH3COO]-

603.10115

244.8

[M+Na-2H]-

565.06197

209.5

[M]+

544.08675

215.5

[M]-

544.08785

215.5

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

2'(3')-o-n-methylanthraniloyl-adenosine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe