PubChemLite - Schembl23256787 (C24H30N5O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30N5O7P/c1-16(2)36-20(30)9-18-11-34-37(32,35-12-18)15-33-17(3)10-29-14-27-21-22(25-13-26-23(21)29)28-24(31)19-7-5-4-6-8-19/h4-8,13-14,16-18H,9-12,15H2,1-3H3,(H,25,26,28,31)/t17-,18?,37?/m1/s1

InChIKey

CJKYJUAFEKTZPI-RFJTUMGWSA-N

Compound name

propan-2-yl 2-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-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]+	532.19558	222.0
[M+Na]+	554.17752	224.1
[M-H]-	530.18102	226.9
[M+NH4]+	549.22212	222.5
[M+K]+	570.15146	225.3
[M+H-H2O]+	514.18556	207.5
[M+HCOO]-	576.18650	237.8
[M+CH3COO]-	590.20215	247.2
[M+Na-2H]-	552.16297	218.6
[M]+	531.18775	227.3
[M]-	531.18885	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.19558

222.0

[M+Na]+

554.17752

224.1

[M-H]-

530.18102

226.9

[M+NH4]+

549.22212

222.5

[M+K]+

570.15146

225.3

[M+H-H2O]+

514.18556

207.5

[M+HCOO]-

576.18650

237.8

[M+CH3COO]-

590.20215

247.2

[M+Na-2H]-

552.16297

218.6

[M]+

531.18775

227.3

[M]-

531.18885

227.3

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

Schembl23256787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe