PubChemLite - 6-chloro-carbovir-tp (C11H15ClN5O10P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3Cl)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C11H15ClN5O10P3/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,13,15,16)(H2,18,19,20)/t6-,7+/m1/s1

InChIKey

MDBAZELNEYJCDP-RQJHMYQMSA-N

Compound name

[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	505.97930	192.2
[M+Na]+	527.96124	195.4
[M-H]-	503.96474	188.6
[M+NH4]+	523.00584	195.9
[M+K]+	543.93518	197.6
[M+H-H2O]+	487.96928	179.2
[M+HCOO]-	549.97022	213.9
[M+CH3COO]-	563.98587	228.9
[M+Na-2H]-	525.94669	195.5
[M]+	504.97147	196.4
[M]-	504.97257	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.97930

192.2

[M+Na]+

527.96124

195.4

[M-H]-

503.96474

188.6

[M+NH4]+

523.00584

195.9

[M+K]+

543.93518

197.6

[M+H-H2O]+

487.96928

179.2

[M+HCOO]-

549.97022

213.9

[M+CH3COO]-

563.98587

228.9

[M+Na-2H]-

525.94669

195.5

[M]+

504.97147

196.4

[M]-

504.97257

196.5

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

6-chloro-carbovir-tp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe