PubChemLite - Tb5:triacribopyrimidop (C19H18ClN5O8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C(C([C@@H](O1)N2C=NC3=C2N=CN4C3=NC(=O)C=C4CCl)OC(=O)C)OC(=O)C

InChI

InChI=1S/C19H18ClN5O8/c1-8(26)30-14-15(31-9(2)27)19(32-10(3)28)33-18(14)25-6-21-13-16(25)22-7-24-11(5-20)4-12(29)23-17(13)24/h4,6-7,14-15,18-19H,5H2,1-3H3/t14?,15?,18-,19+/m1/s1

InChIKey

BYLNTHVNRUBNGJ-FUICEZJUSA-N

Compound name

[(2R,5R)-4,5-diacetyloxy-2-[7-(chloromethyl)-9-oxopyrimido[2,1-f]purin-3-yl]oxolan-3-yl] acetate

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]+	480.09166	202.8
[M+Na]+	502.07360	213.3
[M-H]-	478.07710	207.7
[M+NH4]+	497.11820	208.9
[M+K]+	518.04754	211.8
[M+H-H2O]+	462.08164	194.3
[M+HCOO]-	524.08258	211.6
[M+CH3COO]-	538.09823	234.0
[M+Na-2H]-	500.05905	200.1
[M]+	479.08383	215.3
[M]-	479.08493	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.09166

202.8

[M+Na]+

502.07360

213.3

[M-H]-

478.07710

207.7

[M+NH4]+

497.11820

208.9

[M+K]+

518.04754

211.8

[M+H-H2O]+

462.08164

194.3

[M+HCOO]-

524.08258

211.6

[M+CH3COO]-

538.09823

234.0

[M+Na-2H]-

500.05905

200.1

[M]+

479.08383

215.3

[M]-

479.08493

215.3

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

Tb5:triacribopyrimidop

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe