PubChemLite - Chembl4301875 (C14H17IN5O4P)

Structural Information

Molecular Formula

SMILES

C1CC1NC2=C3C(=NC=N2)N(C=N3)[C@@H]4C[C@@H](C(=C4)I)OCP(=O)(O)O

InChI

InChI=1S/C14H17IN5O4P/c15-10-3-9(4-11(10)24-7-25(21,22)23)20-6-18-12-13(19-8-1-2-8)16-5-17-14(12)20/h3,5-6,8-9,11H,1-2,4,7H2,(H,16,17,19)(H2,21,22,23)/t9-,11-/m0/s1

InChIKey

FJHPSLXXPKCGLP-ONGXEEELSA-N

Compound name

[(1S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2-iodocyclopent-2-en-1-yl]oxymethylphosphonic 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]+	478.01358	190.8
[M+Na]+	499.99552	193.1
[M-H]-	475.99902	187.5
[M+NH4]+	495.04012	192.3
[M+K]+	515.96946	192.7
[M+H-H2O]+	460.00356	177.7
[M+HCOO]-	522.00450	207.8
[M+CH3COO]-	536.02015	220.4
[M+Na-2H]-	497.98097	179.7
[M]+	477.00575	192.2
[M]-	477.00685	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.01358

190.8

[M+Na]+

499.99552

193.1

[M-H]-

475.99902

187.5

[M+NH4]+

495.04012

192.3

[M+K]+

515.96946

192.7

[M+H-H2O]+

460.00356

177.7

[M+HCOO]-

522.00450

207.8

[M+CH3COO]-

536.02015

220.4

[M+Na-2H]-

497.98097

179.7

[M]+

477.00575

192.2

[M]-

477.00685

192.2

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

Chembl4301875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe