PubChemLite - Hdp-pme-cpr-dap (C30H55N6O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)NC3CC3)O

InChI

InChI=1S/C30H55N6O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-39-21-16-22-41-42(37,38)25-40-23-19-36-24-32-27-28(33-26-17-18-26)34-30(31)35-29(27)36/h24,26H,2-23,25H2,1H3,(H,37,38)(H3,31,33,34,35)

InChIKey

IWAUJEPAVAJFBK-UHFFFAOYSA-N

Compound name

2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-(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]+	611.40444	254.5
[M+Na]+	633.38638	255.2
[M-H]-	609.38988	252.2
[M+NH4]+	628.43098	249.1
[M+K]+	649.36032	247.2
[M+H-H2O]+	593.39442	240.9
[M+HCOO]-	655.39536	272.9
[M+CH3COO]-	669.41101	265.9
[M+Na-2H]-	631.37183	250.0
[M]+	610.39661	267.7
[M]-	610.39771	267.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.40444

254.5

[M+Na]+

633.38638

255.2

[M-H]-

609.38988

252.2

[M+NH4]+

628.43098

249.1

[M+K]+

649.36032

247.2

[M+H-H2O]+

593.39442

240.9

[M+HCOO]-

655.39536

272.9

[M+CH3COO]-

669.41101

265.9

[M+Na-2H]-

631.37183

250.0

[M]+

610.39661

267.7

[M]-

610.39771

267.7

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

Hdp-pme-cpr-dap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe