PubChemLite - Bis(t-butyloc)pmpa (C21H34N5O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34N5O10P/c1-14(8-26-10-25-15-16(22)23-9-24-17(15)26)32-13-37(29,33-11-30-18(27)35-20(2,3)4)34-12-31-19(28)36-21(5,6)7/h9-10,14H,8,11-13H2,1-7H3,(H2,22,23,24)/t14-/m1/s1

InChIKey

XREGPBKJWCUQOH-CQSZACIVSA-N

Compound name

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl tert-butyl carbonate

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]+	548.21163	224.1
[M+Na]+	570.19357	226.2
[M-H]-	546.19707	222.4
[M+NH4]+	565.23817	220.3
[M+K]+	586.16751	230.0
[M+H-H2O]+	530.20161	213.3
[M+HCOO]-	592.20255	225.7
[M+CH3COO]-	606.21820	246.8
[M+Na-2H]-	568.17902	227.0
[M]+	547.20380	237.9
[M]-	547.20490	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.21163

224.1

[M+Na]+

570.19357

226.2

[M-H]-

546.19707

222.4

[M+NH4]+

565.23817

220.3

[M+K]+

586.16751

230.0

[M+H-H2O]+

530.20161

213.3

[M+HCOO]-

592.20255

225.7

[M+CH3COO]-

606.21820

246.8

[M+Na-2H]-

568.17902

227.0

[M]+

547.20380

237.9

[M]-

547.20490

237.9

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

Bis(t-butyloc)pmpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe