PubChemLite - Schembl29864573 (C21H32N5O7P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)NC(=O)C(C)C)OCP3(=O)OCC(CO3)CC(=O)OC(C)C

InChI

InChI=1S/C21H32N5O7P/c1-13(2)21(28)25-19-18-20(23-10-22-19)26(11-24-18)7-15(5)30-12-34(29)31-8-16(9-32-34)6-17(27)33-14(3)4/h10-11,13-16H,6-9,12H2,1-5H3,(H,22,23,25,28)/t15-,16?,34?/m1/s1

InChIKey

RJIXEPGDWPWEAY-RXZXFFPVSA-N

Compound name

propan-2-yl 2-[2-[[(2R)-1-[6-(2-methylpropanoylamino)purin-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]+	498.21123	215.8
[M+Na]+	520.19317	218.2
[M-H]-	496.19667	217.8
[M+NH4]+	515.23777	218.6
[M+K]+	536.16711	220.6
[M+H-H2O]+	480.20121	203.4
[M+HCOO]-	542.20215	230.8
[M+CH3COO]-	556.21780	243.2
[M+Na-2H]-	518.17862	211.2
[M]+	497.20340	222.8
[M]-	497.20450	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.21123

215.8

[M+Na]+

520.19317

218.2

[M-H]-

496.19667

217.8

[M+NH4]+

515.23777

218.6

[M+K]+

536.16711

220.6

[M+H-H2O]+

480.20121

203.4

[M+HCOO]-

542.20215

230.8

[M+CH3COO]-

556.21780

243.2

[M+Na-2H]-

518.17862

211.2

[M]+

497.20340

222.8

[M]-

497.20450

222.8

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

Schembl29864573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe