PubChemLite - Schembl29864874 (C25H32N5O7P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)NC(=O)C3=CC=CC=C3)OCP4(=O)OCC(CO4)CCC(=O)OC(C)C

InChI

InChI=1S/C25H32N5O7P/c1-17(2)37-21(31)10-9-19-12-35-38(33,36-13-19)16-34-18(3)11-30-15-28-22-23(26-14-27-24(22)30)29-25(32)20-7-5-4-6-8-20/h4-8,14-15,17-19H,9-13,16H2,1-3H3,(H,26,27,29,32)/t18-,19?,38?/m1/s1

InChIKey

KCVWSVIGNULEMU-ASMCKGSDSA-N

Compound name

propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]propanoate

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]+	546.21118	226.3
[M+Na]+	568.19312	227.9
[M-H]-	544.19662	231.0
[M+NH4]+	563.23772	226.2
[M+K]+	584.16706	228.9
[M+H-H2O]+	528.20116	211.6
[M+HCOO]-	590.20210	241.7
[M+CH3COO]-	604.21775	250.0
[M+Na-2H]-	566.17857	222.4
[M]+	545.20335	231.9
[M]-	545.20445	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.21118

226.3

[M+Na]+

568.19312

227.9

[M-H]-

544.19662

231.0

[M+NH4]+

563.23772

226.2

[M+K]+

584.16706

228.9

[M+H-H2O]+

528.20116

211.6

[M+HCOO]-

590.20210

241.7

[M+CH3COO]-

604.21775

250.0

[M+Na-2H]-

566.17857

222.4

[M]+

545.20335

231.9

[M]-

545.20445

231.9

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

Schembl29864874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe