PubChemLite - Bis(pom)pmpdap (C21H35N6O8P)

Structural Information

Molecular Formula

SMILES

C[C@@H](CN1C=NC2=C(N=C(N=C21)N)N)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C

InChI

InChI=1S/C21H35N6O8P/c1-13(8-27-9-24-14-15(22)25-19(23)26-16(14)27)33-12-36(30,34-10-31-17(28)20(2,3)4)35-11-32-18(29)21(5,6)7/h9,13H,8,10-12H2,1-7H3,(H4,22,23,25,26)/t13-/m0/s1

InChIKey

VXWKXZJKXZSRLH-ZDUSSCGKSA-N

Compound name

[[(2S)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

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]+	531.23268	224.8
[M+Na]+	553.21462	227.4
[M-H]-	529.21812	223.0
[M+NH4]+	548.25922	227.2
[M+K]+	569.18856	229.6
[M+H-H2O]+	513.22266	214.2
[M+HCOO]-	575.22360	241.7
[M+CH3COO]-	589.23925	250.2
[M+Na-2H]-	551.20007	225.9
[M]+	530.22485	234.8
[M]-	530.22595	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.23268

224.8

[M+Na]+

553.21462

227.4

[M-H]-

529.21812

223.0

[M+NH4]+

548.25922

227.2

[M+K]+

569.18856

229.6

[M+H-H2O]+

513.22266

214.2

[M+HCOO]-

575.22360

241.7

[M+CH3COO]-

589.23925

250.2

[M+Na-2H]-

551.20007

225.9

[M]+

530.22485

234.8

[M]-

530.22595

234.8

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

Bis(pom)pmpdap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe