PubChemLite - Hdp-ppm-cpr-dap (C31H57N6O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(CCCOCN1C=NC2=C(N=C(N=C21)N)NC3CC3)O

InChI

InChI=1S/C31H57N6O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-40-21-16-23-42-43(38,39)24-17-22-41-26-37-25-33-28-29(34-27-18-19-27)35-31(32)36-30(28)37/h25,27H,2-24,26H2,1H3,(H,38,39)(H3,32,34,35,36)

InChIKey

YVSPUMFWTQYERO-UHFFFAOYSA-N

Compound name

3-[[2-amino-6-(cyclopropylamino)purin-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]+	625.42008	258.1
[M+Na]+	647.40202	258.3
[M-H]-	623.40552	255.6
[M+NH4]+	642.44662	252.1
[M+K]+	663.37596	250.2
[M+H-H2O]+	607.41006	244.3
[M+HCOO]-	669.41100	276.1
[M+CH3COO]-	683.42665	268.5
[M+Na-2H]-	645.38747	253.2
[M]+	624.41225	271.6
[M]-	624.41335	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.42008

258.1

[M+Na]+

647.40202

258.3

[M-H]-

623.40552

255.6

[M+NH4]+

642.44662

252.1

[M+K]+

663.37596

250.2

[M+H-H2O]+

607.41006

244.3

[M+HCOO]-

669.41100

276.1

[M+CH3COO]-

683.42665

268.5

[M+Na-2H]-

645.38747

253.2

[M]+

624.41225

271.6

[M]-

624.41335

271.6

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

Hdp-ppm-cpr-dap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe