PubChemLite - Chembl215197 (C24H31N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC(C)(C)C)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4

InChI

InChI=1S/C24H31N6O5P/c1-16(23(31)34-24(2,3)4)29-36(32,35-19-8-6-5-7-9-19)33-13-17-10-11-18(12-17)30-15-28-20-21(25)26-14-27-22(20)30/h5-11,14-18H,12-13H2,1-4H3,(H,29,32)(H2,25,26,27)/t16-,17-,18+,36?/m0/s1

InChIKey

DIKBQCKCMFNZBA-FKCQIXRRSA-N

Compound name

tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]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]+	515.21663	218.1
[M+Na]+	537.19857	220.4
[M-H]-	513.20207	223.1
[M+NH4]+	532.24317	222.1
[M+K]+	553.17251	219.1
[M+H-H2O]+	497.20661	205.3
[M+HCOO]-	559.20755	238.1
[M+CH3COO]-	573.22320	245.9
[M+Na-2H]-	535.18402	217.4
[M]+	514.20880	222.0
[M]-	514.20990	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.21663

218.1

[M+Na]+

537.19857

220.4

[M-H]-

513.20207

223.1

[M+NH4]+

532.24317

222.1

[M+K]+

553.17251

219.1

[M+H-H2O]+

497.20661

205.3

[M+HCOO]-

559.20755

238.1

[M+CH3COO]-

573.22320

245.9

[M+Na-2H]-

535.18402

217.4

[M]+

514.20880

222.0

[M]-

514.20990

222.0

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

Chembl215197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe