PubChemLite - Hdp-ppm-dap (C28H53N6O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(CCCOCN1C=NC2=C(N=C(N=C21)N)N)O

InChI

InChI=1S/C28H53N6O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-37-19-16-21-39-40(35,36)22-17-20-38-24-34-23-31-25-26(29)32-28(30)33-27(25)34/h23H,2-22,24H2,1H3,(H,35,36)(H4,29,30,32,33)

InChIKey

ZVCUFDVZSWCYLS-UHFFFAOYSA-N

Compound name

3-[(2,6-diaminopurin-9-yl)methoxy]propyl-(3-hexadecoxypropoxy)phosphinic acid

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]+	585.38881	247.1
[M+Na]+	607.37075	246.4
[M-H]-	583.37425	240.9
[M+NH4]+	602.41535	246.6
[M+K]+	623.34469	241.8
[M+H-H2O]+	567.37879	232.5
[M+HCOO]-	629.37973	265.2
[M+CH3COO]-	643.39538	261.9
[M+Na-2H]-	605.35620	242.5
[M]+	584.38098	258.1
[M]-	584.38208	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.38881

247.1

[M+Na]+

607.37075

246.4

[M-H]-

583.37425

240.9

[M+NH4]+

602.41535

246.6

[M+K]+

623.34469

241.8

[M+H-H2O]+

567.37879

232.5

[M+HCOO]-

629.37973

265.2

[M+CH3COO]-

643.39538

261.9

[M+Na-2H]-

605.35620

242.5

[M]+

584.38098

258.1

[M]-

584.38208

258.1

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

Hdp-ppm-dap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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