PubChemLite - Tb4:2dribopyrimidoppo4 (C14H15ClN5O7P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN4C3=NC(=CC4=O)CCl)COP(=O)(O)O)O

InChI

InChI=1S/C14H15ClN5O7P/c15-3-7-1-10(22)19-6-17-13-12(14(19)18-7)16-5-20(13)11-2-8(21)9(27-11)4-26-28(23,24)25/h1,5-6,8-9,11,21H,2-4H2,(H2,23,24,25)/t8-,9+,11+/m0/s1

InChIKey

KEQYMRJDSJXGKG-IQJOONFLSA-N

Compound name

[(2R,3S,5R)-5-[9-(chloromethyl)-7-oxopyrimido[2,1-f]purin-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen 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]+	432.04704	191.2
[M+Na]+	454.02898	200.8
[M-H]-	430.03248	191.1
[M+NH4]+	449.07358	197.6
[M+K]+	470.00292	198.3
[M+H-H2O]+	414.03702	181.1
[M+HCOO]-	476.03796	202.4
[M+CH3COO]-	490.05361	217.8
[M+Na-2H]-	452.01443	190.6
[M]+	431.03921	197.6
[M]-	431.04031	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.04704

191.2

[M+Na]+

454.02898

200.8

[M-H]-

430.03248

191.1

[M+NH4]+

449.07358

197.6

[M+K]+

470.00292

198.3

[M+H-H2O]+

414.03702

181.1

[M+HCOO]-

476.03796

202.4

[M+CH3COO]-

490.05361

217.8

[M+Na-2H]-

452.01443

190.6

[M]+

431.03921

197.6

[M]-

431.04031

197.6

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

Tb4:2dribopyrimidoppo4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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