PubChemLite - Acv-2-opo2sh2 gly deriv. (C14H22N7O7PS)

Structural Information

Molecular Formula

SMILES

CNC(=O)CSP(=O)(NCC(=O)OC)OCCOCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C14H22N7O7PS/c1-16-9(22)6-30-29(25,18-5-10(23)26-2)28-4-3-27-8-21-7-17-11-12(21)19-14(15)20-13(11)24/h7H,3-6,8H2,1-2H3,(H,16,22)(H,18,25)(H3,15,19,20,24)

InChIKey

LKSZAKIEHDMGFY-UHFFFAOYSA-N

Compound name

methyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-[2-(methylamino)-2-oxoethyl]sulfanylphosphoryl]amino]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]+	464.11118	194.0
[M+Na]+	486.09312	198.1
[M-H]-	462.09662	191.1
[M+NH4]+	481.13772	198.5
[M+K]+	502.06706	196.6
[M+H-H2O]+	446.10116	182.8
[M+HCOO]-	508.10210	213.0
[M+CH3COO]-	522.11775	234.1
[M+Na-2H]-	484.07857	195.4
[M]+	463.10335	201.6
[M]-	463.10445	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.11118

194.0

[M+Na]+

486.09312

198.1

[M-H]-

462.09662

191.1

[M+NH4]+

481.13772

198.5

[M+K]+

502.06706

196.6

[M+H-H2O]+

446.10116

182.8

[M+HCOO]-

508.10210

213.0

[M+CH3COO]-

522.11775

234.1

[M+Na-2H]-

484.07857

195.4

[M]+

463.10335

201.6

[M]-

463.10445

201.6

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

Acv-2-opo2sh2 gly deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe