PubChemLite - Bis(isobutyloc)pmpa (C21H34N5O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34N5O10P/c1-14(2)7-30-20(27)32-11-35-37(29,36-12-33-21(28)31-8-15(3)4)13-34-16(5)6-26-10-25-17-18(22)23-9-24-19(17)26/h9-10,14-16H,6-8,11-13H2,1-5H3,(H2,22,23,24)/t16-/m1/s1

InChIKey

SMWJBTSECSFQAB-MRXNPFEDSA-N

Compound name

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methylpropyl 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	219.7
[M+Na]+	570.19357	220.7
[M-H]-	546.19707	217.4
[M+NH4]+	565.23817	221.1
[M+K]+	586.16751	224.3
[M+H-H2O]+	530.20161	207.5
[M+HCOO]-	592.20255	238.0
[M+CH3COO]-	606.21820	248.8
[M+Na-2H]-	568.17902	217.0
[M]+	547.20380	233.9
[M]-	547.20490	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.21163

219.7

[M+Na]+

570.19357

220.7

[M-H]-

546.19707

217.4

[M+NH4]+

565.23817

221.1

[M+K]+

586.16751

224.3

[M+H-H2O]+

530.20161

207.5

[M+HCOO]-

592.20255

238.0

[M+CH3COO]-

606.21820

248.8

[M+Na-2H]-

568.17902

217.0

[M]+

547.20380

233.9

[M]-

547.20490

233.9

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

Bis(isobutyloc)pmpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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